data_K2NaLi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NaLi
_chemical_formula_sum   'K2 Na1 Li1'
_cell_volume   190.16
_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  0.56  0.56  0.56  1.0
  K  K1  1  0.28  0.28  0.28  1.0
  Na  Na3  1  0.85  0.85  0.85  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0

data_K2NaLi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   15.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2NaLi
_chemical_formula_sum   'K6 Na3 Li3'
_cell_volume   570.48
_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  0.44  1.0
  K  K1  3  0.0  0.0  0.72  1.0
  Na  Na2  3  0.0  0.0  0.15  1.0
  Li  Li3  3  0.0  0.0  0.0  1.0

K K Na Li
K K Na Li 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o 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 + + + 
K2NaLi crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 11-coordinate geometry to four equivalent K(2), four equivalent Na(1), and three equivalent Li(1) atoms. There are three shorter (3.81 Å) and one longer (4.46 Å) K(1)-K(2) bond length. There are three shorter (3.81 Å) and one longer (4.46 Å) K(1)-Na(1) bond length. All K(1)-Li(1) bond lengths are 4.06 Å. In the second K site, K(2) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Na(1), and three equivalent Li(1) atoms. All K(2)-Na(1) bond lengths are 4.06 Å. All K(2)-Li(1) bond lengths are 3.81 Å. Na(1) is bonded in a distorted single-bond geometry to three equivalent K(2), four equivalent K(1), and one Li(1) atom. The Na(1)-Li(1) bond length is 2.43 Å. Li(1) is bonded in a distorted single-bond geometry to three equivalent K(1), three equivalent K(2), and one Na(1) atom.