data_KCaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.58
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaB2
_chemical_formula_sum   'K1 Ca1 B2'
_cell_volume   83.93
_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  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.43  1.0
  B  B0  1  0.71  0.79  0.42  1.0
  B  B1  1  0.71  0.79  0.45  1.0

data_KCaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.58
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaB2
_chemical_formula_sum   'K1 Ca1 B2'
_cell_volume   83.93
_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
  Ca  Ca1  1  0.0  0.0  0.43  1.0
  B  B2  1  0.71  0.79  0.42  1.0
  B  B3  1  0.71  0.79  0.45  1.0

K Ca B B
K Ca B B 0 3 - - o 0 2 - - o 0 2 o - o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 2 - - o 1 3 - - o 2 3 o o o 
KCaB2 crystallizes in the triclinic P1 space group. K(1) is bonded to four equivalent K(1), two equivalent Ca(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing KK4Ca2B pentagonal bipyramids. There are two shorter (3.41 Å) and two longer (3.58 Å) K(1)-K(1) bond lengths. There is one shorter (2.99 Å) and one longer (3.88 Å) K(1)-Ca(1) bond length. The K(1)-B(1) bond length is 3.14 Å. Ca(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one B(1), and one B(2) atom. The Ca(1)-B(1) bond length is 1.26 Å. The Ca(1)-B(2) bond length is 1.26 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one K(1), one Ca(1), and one B(2) atom. The B(1)-B(2) bond length is 0.22 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom.