data_KCa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33
_cell_length_b   10.33
_cell_length_c   10.33
_cell_angle_alpha   23.37
_cell_angle_beta   23.37
_cell_angle_gamma   23.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2B
_chemical_formula_sum   'K1 Ca2 B1'
_cell_volume   152.26
_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  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.76  1.0
  Ca  Ca2  1  0.0  0.0  0.36  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KCa2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.25
_cell_length_b   4.18
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa2B
_chemical_formula_sum   'K2 Ca4 B2'
_cell_volume   304.52
_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  0.94  1.0
  Ca  Ca1  2  0.0  0.0  0.24  1.0
  Ca  Ca2  2  0.0  0.0  0.64  1.0
  B  B3  2  0.0  0.0  0.0  1.0

K Ca Ca B
K Ca Ca B 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
KCa2B crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KCa2B clusters. K(1) is bonded in a single-bond geometry to one Ca(2) and one B(1) atom. The K(1)-Ca(2) bond length is 3.10 Å. The K(1)-B(1) bond length is 0.64 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one B(1) atom. The Ca(1)-B(1) bond length is 2.45 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one K(1) atom. B(1) is bonded in a distorted single-bond geometry to one K(1) and one Ca(1) atom.