data_LiCuBiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBiPb
_chemical_formula_sum   'Li1 Cu1 Bi1 Pb1'
_cell_volume   96.88
_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  Li2  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.82  0.82  0.82  1.0
  Bi  Bi0  1  0.65  0.65  0.65  1.0
  Pb  Pb3  1  0.47  0.47  0.47  1.0

data_LiCuBiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCuBiPb
_chemical_formula_sum   'Li3 Cu3 Bi3 Pb3'
_cell_volume   290.63
_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
  Cu  Cu1  3  0.0  0.0  0.18  1.0
  Bi  Bi2  3  0.0  0.0  0.35  1.0
  Pb  Pb3  3  0.0  0.0  0.53  1.0

Li Cu Bi Pb
Li Cu Bi Pb 0 1 - - - 1 2 o o o 2 3 o o o 
LiCuPbBi crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to one Cu(1) and three equivalent Bi(1) atoms. The Li(1)-Cu(1) bond length is 2.24 Å. All Li(1)-Bi(1) bond lengths are 2.99 Å. Cu(1) is bonded to one Li(1), three equivalent Pb(1), and one Bi(1) atom to form distorted CuLiBiPb3 trigonal bipyramids that share corners with six equivalent Cu(1)LiBiPb3 trigonal bipyramids and edges with three equivalent Bi(1)Li3CuPb trigonal bipyramids. All Cu(1)-Pb(1) bond lengths are 2.99 Å. The Cu(1)-Bi(1) bond length is 2.24 Å. Pb(1) is bonded in a 1-coordinate geometry to three equivalent Cu(1) and one Bi(1) atom. The Pb(1)-Bi(1) bond length is 2.24 Å. Bi(1) is bonded to three equivalent Li(1), one Cu(1), and one Pb(1) atom to form BiLi3CuPb trigonal bipyramids that share corners with six equivalent Bi(1)Li3CuPb trigonal bipyramids and edges with three equivalent Cu(1)LiBiPb3 trigonal bipyramids.