data_Li4PdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4PdPb
_chemical_formula_sum   'Li4 Pd1 Pb1'
_cell_volume   94.58
_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  0.53  0.53  0.7  1.0
  Li  Li1  1  0.53  0.7  0.53  1.0
  Li  Li2  1  0.7  0.53  0.53  1.0
  Li  Li3  1  0.7  0.7  0.7  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.42  0.42  0.42  1.0

data_Li4PdPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4PdPb
_chemical_formula_sum   'Li12 Pd3 Pb3'
_cell_volume   283.73
_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  0.06  0.11  0.41  1.0
  Li  Li1  3  0.0  0.0  0.3  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.58  1.0

Li Li Li Li Pd Pb
Li4PdPb 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), two equivalent Pd(1), and two equivalent Pb(1) atoms. The Li(1)-Li(2) bond length is 1.52 Å. Both Li(1)-Li(1) bond lengths are 0.88 Å. Both Li(1)-Pd(1) bond lengths are 2.91 Å. There is one shorter (2.11 Å) and one longer (3.24 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 Pd(1), and three equivalent Pb(1) atoms. All Li(2)-Pd(1) bond lengths are 2.99 Å. All Li(2)-Pb(1) bond lengths are 3.03 Å. Pd(1) is bonded in a 12-coordinate geometry to three equivalent Li(2), six equivalent Li(1), and three equivalent Pb(1) atoms. All Pd(1)-Pb(1) bond lengths are 3.16 Å. Pb(1) is bonded in a 12-coordinate geometry to three equivalent Li(2), six equivalent Li(1), and three equivalent Pd(1) atoms.