data_KBN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBN2
_chemical_formula_sum   'K1 B1 N2'
_cell_volume   45.73
_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  K1  1  0.84  0.84  0.84  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  N  N2  1  0.42  0.42  0.42  1.0
  N  N3  1  0.26  0.26  0.26  1.0

data_KBN2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBN2
_chemical_formula_sum   'K3 B3 N6'
_cell_volume   137.2
_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  0.16  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  N  N2  3  0.0  0.0  0.58  1.0
  N  N3  3  0.0  0.0  0.74  1.0

K B N N
K B N N 0 1 + + + 2 3 o o o 
KBN2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one B(1), three equivalent N(1), and three equivalent N(2) atoms. The K(1)-B(1) bond length is 1.59 Å. All K(1)-N(1) bond lengths are 2.47 Å. All K(1)-N(2) bond lengths are 2.47 Å. B(1) is bonded in a single-bond geometry to one K(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent K(1) and one N(2) atom to form a mixture of edge and corner-sharing NK3N tetrahedra. The N(1)-N(2) bond length is 1.59 Å. In the second N site, N(2) is bonded to three equivalent K(1) and one N(1) atom to form a mixture of edge and corner-sharing NK3N tetrahedra.