data_Na3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   115.78
_cell_angle_beta   115.78
_cell_angle_gamma   115.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3B
_chemical_formula_sum   'Na3 B1'
_cell_volume   88.13
_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  Na1  1  0.65  0.64  0.15  1.0
  Na  Na2  1  0.35  0.64  0.15  1.0
  Na  Na3  1  0.0  0.71  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Na3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   115.78
_cell_angle_beta   102.02
_cell_angle_gamma   102.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3B
_chemical_formula_sum   'Na3 B1'
_cell_volume   88.13
_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  Na0  1  0.15  0.15  0.44  1.0
  Na  Na1  1  0.15  0.5  0.51  1.0
  Na  Na2  1  0.15  0.81  0.51  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Na Na B
Na3B crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one B(1) atom. The Na(1)-Na(2) bond length is 1.69 Å. The Na(1)-Na(3) bond length is 1.80 Å. The Na(1)-B(1) bond length is 2.81 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), and two equivalent B(1) atoms. The Na(2)-Na(3) bond length is 2.11 Å. There is one shorter (2.67 Å) and one longer (3.16 Å) Na(2)-B(1) bond length. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(1) atom. The Na(3)-B(1) bond length is 2.12 Å. B(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), and two equivalent Na(2) atoms.