data_LiCuBi2
_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   LiCuBi2
_chemical_formula_sum   'Li1 Cu1 Bi2'
_cell_volume   98.81
_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  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.83  0.83  0.83  1.0
  Bi  Bi0  1  0.5  0.5  0.5  1.0
  Bi  Bi1  1  0.67  0.67  0.67  1.0

data_LiCuBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCuBi2
_chemical_formula_sum   'Li3 Cu3 Bi6'
_cell_volume   296.44
_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  0.17  1.0
  Bi  Bi2  3  0.0  0.0  0.33  1.0
  Bi  Bi3  3  0.0  0.0  0.5  1.0

Li Cu Bi Bi
Li Cu Bi Bi 0 1 - - - 1 3 o o o 2 3 o o o 
LiCuBi2 crystallizes in the trigonal R3m space group. Li(1) is bonded to one Cu(1) and three equivalent Bi(2) atoms to form LiCuBi3 trigonal pyramids that share  a cornercorner with one Bi(2)Li3CuBi trigonal bipyramid, corners with six equivalent Li(1)CuBi3 trigonal pyramids, and edges with three equivalent Bi(1)Cu3Bi trigonal pyramids. The Li(1)-Cu(1) bond length is 2.10 Å. All Li(1)-Bi(2) bond lengths are 3.00 Å. Cu(1) is bonded in a distorted linear geometry to one Li(1), one Bi(2), and three equivalent Bi(1) atoms. The Cu(1)-Bi(2) bond length is 2.10 Å. All Cu(1)-Bi(1) bond lengths are 3.00 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Cu(1) and one Bi(2) atom to form BiCu3Bi trigonal pyramids that share corners with three equivalent Bi(2)Li3CuBi trigonal bipyramids, corners with six equivalent Bi(1)Cu3Bi trigonal pyramids, and edges with three equivalent Li(1)CuBi3 trigonal pyramids. The Bi(1)-Bi(2) bond length is 2.10 Å. In the second Bi site, Bi(2) is bonded to three equivalent Li(1), one Cu(1), and one Bi(1) atom to form BiLi3CuBi trigonal bipyramids that share corners with six equivalent Bi(2)Li3CuBi trigonal bipyramids,  a cornercorner with one Li(1)CuBi3 trigonal pyramid, and corners with three equivalent Bi(1)Cu3Bi trigonal pyramids.