data_KCaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaB2
_chemical_formula_sum   'K1 Ca1 B2'
_cell_volume   70.57
_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  0.28  0.28  0.28  1.0
  Ca  Ca2  1  0.64  0.64  0.64  1.0
  B  B0  1  0.92  0.92  0.92  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_KCaB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaB2
_chemical_formula_sum   'K3 Ca3 B6'
_cell_volume   211.72
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.72  1.0
  Ca  Ca1  3  0.0  0.0  0.36  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  B  B3  3  0.0  0.0  0.08  1.0

K Ca B B
K Ca B B 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 + + + 
KCaB2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent B(1), and four equivalent B(2) atoms. All K(1)-Ca(1) bond lengths are 2.70 Å. All K(1)-B(1) bond lengths are 2.70 Å. There are three shorter (2.75 Å) and one longer (3.18 Å) K(1)-B(2) bond length. Ca(1) is bonded in a 10-coordinate geometry to three equivalent K(1), three equivalent B(2), and four equivalent B(1) atoms. All Ca(1)-B(2) bond lengths are 2.70 Å. There are three shorter (2.75 Å) and one longer (3.18 Å) Ca(1)-B(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to three equivalent K(1), four equivalent Ca(1), and one B(2) atom. The B(1)-B(2) bond length is 0.91 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent K(1), three equivalent Ca(1), and one B(1) atom.