data_Li4CoPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoPb
_chemical_formula_sum   'Li4 Co1 Pb1'
_cell_volume   88.75
_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  0.44  0.44  0.64  1.0
  Li  Li2  1  0.44  0.64  0.44  1.0
  Li  Li3  1  0.64  0.44  0.44  1.0
  Li  Li4  1  0.64  0.64  0.64  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.31  0.31  0.31  1.0

data_Li4CoPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4CoPb
_chemical_formula_sum   'Li12 Co3 Pb3'
_cell_volume   266.25
_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  9  0.07  0.14  0.49  1.0
  Li  Li1  3  0.0  0.0  0.36  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.69  1.0

Li Li Li Li Co Pb
Li4CoPb crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Pb(1) atoms. The Li(1)-Li(2) bond length is 1.76 Å. Both Li(1)-Li(1) bond lengths are 1.02 Å. The Li(1)-Co(1) bond length is 3.13 Å. There is one shorter (2.47 Å) and one longer (2.85 Å) Li(1)-Pb(1) bond length. In the second Li site, Li(2) is bonded in a distorted q6 geometry to three equivalent Li(1), three equivalent Co(1), and three equivalent Pb(1) atoms. All Li(2)-Co(1) bond lengths are 2.91 Å. All Li(2)-Pb(1) bond lengths are 2.89 Å. Co(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and three equivalent Pb(1) atoms. All Co(1)-Pb(1) bond lengths are 2.90 Å. Pb(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing PbLi9Co3 cuboctahedra.