data_Li2SnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SnSb
_chemical_formula_sum   'Li2 Sn1 Sb1'
_cell_volume   96.45
_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  0.82  0.82  0.82  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.64  0.64  0.64  1.0
  Sb  Sb2  1  0.46  0.46  0.46  1.0

data_Li2SnSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2SnSb
_chemical_formula_sum   'Li6 Sn3 Sb3'
_cell_volume   289.34
_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
  Li  Li1  3  0.0  0.0  0.18  1.0
  Sn  Sn2  3  0.0  0.0  0.36  1.0
  Sb  Sb3  3  0.0  0.0  0.54  1.0

Li Li Sn Sb
Li Li Sn Sb 0 2 o o o 0 1 + + + 2 3 o o o 
Li2SnSb crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(2), one Sn(1), and three equivalent Sb(1) atoms. The Li(1)-Li(2) bond length is 2.27 Å. The Li(1)-Sn(1) bond length is 2.27 Å. All Li(1)-Sb(1) bond lengths are 2.99 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one Li(1), three equivalent Sn(1), and three equivalent Sb(1) atoms. All Li(2)-Sn(1) bond lengths are 2.99 Å. All Li(2)-Sb(1) bond lengths are 3.37 Å. Sn(1) is bonded to one Li(1), three equivalent Li(2), and one Sb(1) atom to form distorted SnLi4Sb trigonal bipyramids that share corners with six equivalent Sn(1)Li4Sb trigonal bipyramids, corners with three equivalent Sb(1)Li6Sn trigonal pyramids, and faces with three equivalent Sb(1)Li6Sn trigonal pyramids. The Sn(1)-Sb(1) bond length is 2.27 Å. Sb(1) is bonded to three equivalent Li(1), three equivalent Li(2), and one Sn(1) atom to form distorted SbLi6Sn trigonal pyramids that share corners with three equivalent Sn(1)Li4Sb trigonal bipyramids, edges with six equivalent Sb(1)Li6Sn trigonal pyramids, and faces with three equivalent Sn(1)Li4Sb trigonal bipyramids.