data_ZnB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   3.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnB3
_chemical_formula_sum   'Zn1 B3'
_cell_volume   35.52
_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
  Zn  Zn3  1  0.61  0.61  0.61  1.0
  B  B0  1  0.91  0.91  0.91  1.0
  B  B1  1  0.3  0.3  0.3  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_ZnB3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnB3
_chemical_formula_sum   'Zn3 B9'
_cell_volume   106.56
_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
  Zn  Zn0  3  0.0  0.0  0.39  1.0
  B  B1  3  0.0  0.0  -0.0  1.0
  B  B2  3  0.0  0.0  0.09  1.0
  B  B3  3  0.0  0.0  0.7  1.0

Zn B B B
ZnB3 crystallizes in the trigonal R3m space group. Zn(1) is bonded in a 11-coordinate geometry to three equivalent B(3), four equivalent B(1), and four equivalent B(2) atoms. All Zn(1)-B(3) bond lengths are 2.19 Å. There are three shorter (2.15 Å) and one longer (2.75 Å) Zn(1)-B(1) bond length. There are three shorter (2.15 Å) and one longer (2.75 Å) Zn(1)-B(2) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to four equivalent Zn(1) and one B(3) atom. The B(1)-B(3) bond length is 0.78 Å. In the second B site, B(2) is bonded in a distorted trigonal planar geometry to four equivalent Zn(1) atoms. In the third B site, B(3) is bonded in a single-bond geometry to three equivalent Zn(1) and one B(1) atom.