data_LiCdSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCdSb2
_chemical_formula_sum   'Li1 Cd1 Sb2'
_cell_volume   100.03
_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  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.84  0.84  0.84  1.0
  Sb  Sb2  1  0.53  0.53  0.53  1.0
  Sb  Sb3  1  0.68  0.68  0.68  1.0

data_LiCdSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCdSb2
_chemical_formula_sum   'Li3 Cd3 Sb6'
_cell_volume   300.08
_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
  Cd  Cd1  3  0.0  0.0  0.16  1.0
  Sb  Sb2  3  0.0  0.0  0.32  1.0
  Sb  Sb3  3  0.0  0.0  0.47  1.0

Li Cd Sb Sb
Li Cd Sb Sb 0 1 - - - 1 3 o o o 2 3 o o o 
LiCdSb2 crystallizes in the trigonal R3m space group. Li(1) is bonded to one Cd(1) and three equivalent Sb(2) atoms to form distorted LiCdSb3 trigonal pyramids that share  a cornercorner with one Sb(2)Li3CdSb trigonal bipyramid, corners with six equivalent Li(1)CdSb3 trigonal pyramids, and edges with three equivalent Sb(1)Cd3Sb trigonal pyramids. The Li(1)-Cd(1) bond length is 2.01 Å. All Li(1)-Sb(2) bond lengths are 3.02 Å. Cd(1) is bonded in a distorted linear geometry to one Li(1), one Sb(2), and three equivalent Sb(1) atoms. The Cd(1)-Sb(2) bond length is 2.01 Å. All Cd(1)-Sb(1) bond lengths are 3.02 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Cd(1) and one Sb(2) atom to form SbCd3Sb trigonal pyramids that share corners with three equivalent Sb(2)Li3CdSb trigonal bipyramids, corners with six equivalent Sb(1)Cd3Sb trigonal pyramids, and edges with three equivalent Li(1)CdSb3 trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.01 Å. In the second Sb site, Sb(2) is bonded to three equivalent Li(1), one Cd(1), and one Sb(1) atom to form distorted SbLi3CdSb trigonal bipyramids that share corners with six equivalent Sb(2)Li3CdSb trigonal bipyramids,  a cornercorner with one Li(1)CdSb3 trigonal pyramid, and corners with three equivalent Sb(1)Cd3Sb trigonal pyramids.