data_KBaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaCo2
_chemical_formula_sum   'K1 Ba1 Co2'
_cell_volume   112.46
_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  K3  1  0.0  0.0  0.97  1.0
  Ba  Ba0  1  0.72  0.72  0.05  1.0
  Co  Co1  1  0.0  0.0  0.93  1.0
  Co  Co2  1  0.72  0.72  0.35  1.0

data_KBaCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaCo2
_chemical_formula_sum   'K2 Ba2 Co4'
_cell_volume   224.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Ba  Ba1  2  0.22  0.5  0.05  1.0
  Co  Co2  2  0.0  0.0  0.93  1.0
  Co  Co3  2  0.22  0.5  0.35  1.0

K Ba Co Co
K Ba Co Co 0 2 o o o 0 1 - - + 1 2 + + - 1 3 o o o 3 3 + o o 3 3 o + o 
KBaCo2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KBaCo2 clusters. K(1) is bonded in a single-bond geometry to one Ba(1) and one Co(1) atom. The K(1)-Ba(1) bond length is 1.58 Å. The K(1)-Co(1) bond length is 0.43 Å. Ba(1) is bonded in a distorted bent 120 degrees geometry to one K(1) and one Co(2) atom. The Ba(1)-Co(2) bond length is 2.81 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one K(1) atom. In the second Co site, Co(2) is bonded in a single-bond geometry to one Ba(1) atom.