data_K2BaLi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   122.72
_cell_angle_beta   122.72
_cell_angle_gamma   85.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaLi
_chemical_formula_sum   'K2 Ba1 Li1'
_cell_volume   218.64
_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  0.0  0.0  0.05  1.0
  K  K2  1  0.0  0.29  0.52  1.0
  Ba  Ba0  1  0.29  0.0  0.52  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0

data_K2BaLi
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.87
_cell_angle_alpha   118.64
_cell_angle_beta   118.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaLi
_chemical_formula_sum   'K2 Ba1 Li1'
_cell_volume   218.64
_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  0.05  0.05  0.05  1.0
  K  K1  1  0.23  0.52  0.23  1.0
  Ba  Ba2  1  0.52  0.23  0.23  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0

K K Ba Li
K K Ba Li 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
K2LiBa is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one K2LiBa cluster. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one K(2), one Li(1), and one Ba(1) atom. The K(1)-K(2) bond length is 2.76 Å. The K(1)-Li(1) bond length is 0.33 Å. The K(1)-Ba(1) bond length is 2.76 Å. In the second K site, K(2) is bonded in a 2-coordinate geometry to one K(1) and one Ba(1) atom. The K(2)-Ba(1) bond length is 2.71 Å. Li(1) is bonded in a single-bond geometry to one K(1) atom. Ba(1) is bonded in a 2-coordinate geometry to one K(1) and one K(2) atom.