data_LiAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Sb
_chemical_formula_sum   'Li1 Al2 Sb1'
_cell_volume   83.51
_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
  Al  Al0  1  0.73  0.73  0.73  1.0
  Al  Al1  1  0.2  0.2  0.2  1.0
  Sb  Sb3  1  0.47  0.47  0.47  1.0

data_LiAl2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiAl2Sb
_chemical_formula_sum   'Li3 Al6 Sb3'
_cell_volume   250.52
_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
  Al  Al1  3  0.0  0.0  0.27  1.0
  Al  Al2  3  0.0  0.0  0.8  1.0
  Sb  Sb3  3  0.0  0.0  0.53  1.0

Li Al Al Sb
Li Al Al Sb 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
LiAl2Sb is Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one Al(2), four equivalent Al(1), and three equivalent Sb(1) atoms. The Li(1)-Al(2) bond length is 2.45 Å. There are three shorter (2.95 Å) and one longer (3.19 Å) Li(1)-Al(1) bond length. All Li(1)-Sb(1) bond lengths are 3.27 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Sb(1) atoms. There are three shorter (2.95 Å) and one longer (3.19 Å) Al(1)-Sb(1) bond length. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Li(1) and four equivalent Sb(1) atoms. There are three shorter (2.95 Å) and one longer (3.19 Å) Al(2)-Sb(1) bond length. Sb(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Al(1), and four equivalent Al(2) atoms.