data_KLi4Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi4Zn
_chemical_formula_sum   'K1 Li4 Zn1'
_cell_volume   147.47
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.22  0.22  0.17  1.0
  Li  Li2  1  0.22  0.17  0.22  1.0
  Li  Li3  1  0.17  0.22  0.22  1.0
  Li  Li4  1  0.17  0.17  0.17  1.0
  Zn  Zn5  1  0.29  0.29  0.29  1.0

data_KLi4Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   14.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLi4Zn
_chemical_formula_sum   'K3 Li12 Zn3'
_cell_volume   442.41
_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  0.0  1.0
  Li  Li1  9  0.04  0.02  0.8  1.0
  Li  Li2  3  0.0  0.0  0.83  1.0
  Zn  Zn3  3  0.0  0.0  0.71  1.0

K Li Li Li Li Zn
KLi4Zn crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(2) and three equivalent Zn(1) atoms to form distorted corner-sharing KLiZn3 trigonal pyramids. The K(1)-Li(2) bond length is 2.41 Å. All K(1)-Zn(1) bond lengths are 3.48 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2), two equivalent Li(1), and one Zn(1) atom. The Li(1)-Li(2) bond length is 0.56 Å. Both Li(1)-Li(1) bond lengths are 0.32 Å. The Li(1)-Zn(1) bond length is 1.29 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Li(1) atoms. Zn(1) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Li(1) atoms.