data_LiBiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiSb2
_chemical_formula_sum   'Li1 Bi1 Sb2'
_cell_volume   109.42
_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
  Bi  Bi0  1  0.8  0.8  0.8  1.0
  Sb  Sb2  1  0.69  0.69  0.69  1.0
  Sb  Sb3  1  0.9  0.9  0.9  1.0

data_LiBiSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBiSb2
_chemical_formula_sum   'Li3 Bi3 Sb6'
_cell_volume   328.25
_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  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.2  1.0
  Sb  Sb2  3  0.0  0.0  0.1  1.0
  Sb  Sb3  3  0.0  0.0  0.31  1.0

Li Bi Sb Sb
Li Bi Sb Sb 0 3 - - - 1 2 o o o 1 3 o o o 
LiBiSb2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Sb(2) and three equivalent Sb(1) atoms. The Li(1)-Sb(2) bond length is 1.34 Å. All Li(1)-Sb(1) bond lengths are 3.12 Å. Bi(1) is bonded in a linear geometry to one Sb(1) and one Sb(2) atom. The Bi(1)-Sb(1) bond length is 1.34 Å. The Bi(1)-Sb(2) bond length is 1.34 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Li(1) and one Bi(1) atom to form distorted corner-sharing SbLi3Bi trigonal pyramids. In the second Sb site, Sb(2) is bonded in a distorted single-bond geometry to one Li(1) and one Bi(1) atom.