data_KLi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Al
_chemical_formula_sum   'K1 Li2 Al1'
_cell_volume   112.91
_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
  K  K1  1  0.75  0.75  0.75  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.92  0.92  0.92  1.0
  Al  Al0  1  0.84  0.84  0.84  1.0

data_KLi2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLi2Al
_chemical_formula_sum   'K3 Li6 Al3'
_cell_volume   338.72
_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
  K  K0  3  0.0  0.0  0.25  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Li  Li2  3  0.0  0.0  0.08  1.0
  Al  Al3  3  0.0  0.0  0.16  1.0

K Li Li Al
KLi2Al crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Al(1) atom. All K(1)-Li(1) bond lengths are 3.34 Å. The K(1)-Al(1) bond length is 1.09 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent K(1) and one Li(2) atom to form distorted corner-sharing LiK3Li tetrahedra. The Li(1)-Li(2) bond length is 1.09 Å. In the second Li site, Li(2) is bonded in a distorted linear geometry to one Li(1) and one Al(1) atom. The Li(2)-Al(1) bond length is 1.09 Å. Al(1) is bonded in a linear geometry to one K(1) and one Li(2) atom.