data_KBa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   136.01
_cell_angle_beta   136.01
_cell_angle_gamma   63.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2B
_chemical_formula_sum   'K1 Ba2 B1'
_cell_volume   146.13
_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  0.53  0.86  1.0
  Ba  Ba1  1  0.53  0.0  0.86  1.0
  Ba  Ba2  1  0.0  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KBa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.75
_cell_angle_alpha   111.99
_cell_angle_beta   111.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2B
_chemical_formula_sum   'K1 Ba2 B1'
_cell_volume   146.13
_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  0.33  0.86  0.33  1.0
  Ba  Ba1  1  0.72  0.72  0.72  1.0
  Ba  Ba2  1  0.86  0.33  0.33  1.0
  B  B3  1  0.0  0.0  0.0  1.0

K Ba Ba B
KBa2B is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KBa2B cluster. K(1) is bonded in a distorted single-bond geometry to one B(1) atom. The K(1)-B(1) bond length is 2.60 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one B(1) atom. The Ba(1)-B(1) bond length is 2.60 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one B(1) atom. The Ba(2)-B(1) bond length is 1.87 Å. B(1) is bonded in a distorted trigonal planar geometry to one K(1), one Ba(1), and one Ba(2) atom.