data_NaB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB3
_chemical_formula_sum   'Na1 B3'
_cell_volume   39.19
_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
  Na  Na3  1  0.0  0.0  0.87  1.0
  B  B0  1  0.31  0.31  0.94  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.31  0.31  0.81  1.0

data_NaB3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaB3
_chemical_formula_sum   'Na2 B6'
_cell_volume   78.38
_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
  Na  Na0  2  0.0  0.0  0.87  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.31  0.0  0.81  1.0
  B  B3  2  0.31  0.0  0.94  1.0

Na B B B
NaB3 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaB3 clusters. Na(1) is bonded in a single-bond geometry to one B(1), one B(2), and one B(3) atom. The Na(1)-B(1) bond length is 1.18 Å. The Na(1)-B(2) bond length is 0.73 Å. The Na(1)-B(3) bond length is 1.18 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one Na(1) and one B(3) atom. The B(1)-B(3) bond length is 0.72 Å. In the second B site, B(2) is bonded in a single-bond geometry to one Na(1) atom. In the third B site, B(3) is bonded in a 2-coordinate geometry to one Na(1) and one B(1) atom.