data_KLi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi5
_chemical_formula_sum   'K1 Li5'
_cell_volume   170.75
_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  K0  1  0.6  0.6  0.6  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.29  0.29  0.29  1.0
  Li  Li3  1  0.52  0.29  0.52  1.0
  Li  Li4  1  0.52  0.52  0.29  1.0
  Li  Li5  1  0.29  0.52  0.52  1.0

data_KLi5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   15.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLi5
_chemical_formula_sum   'K3 Li15'
_cell_volume   512.25
_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
  K  K0  3  0.0  0.0  0.4  1.0
  Li  Li1  9  0.16  0.08  0.56  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Li  Li3  3  0.0  0.0  0.71  1.0

K Li Li Li Li Li
K Li Li Li Li Li 0 5 o o o 0 4 o o o 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 4 - o o 1 4 o - o 1 3 - o o 1 3 o o - 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 1 5 o - o 1 5 o o - 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
KLi5 crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Li(1), three equivalent Li(2), and six equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing KLi12 cuboctahedra. All K(1)-Li(1) bond lengths are 3.72 Å. All K(1)-Li(2) bond lengths are 3.60 Å. There are three shorter (2.62 Å) and three longer (3.79 Å) K(1)-Li(3) bond lengths. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent K(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Li(3) atoms. All Li(2)-Li(3) bond lengths are 2.54 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent K(1), one Li(2), and two equivalent Li(3) atoms. Both Li(3)-Li(3) bond lengths are 1.47 Å.