data_NaBe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2B
_chemical_formula_sum   'Na1 Be2 B1'
_cell_volume   48.28
_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  0.47  1.0
  Be  Be1  1  0.65  0.0  0.02  1.0
  Be  Be2  1  0.65  0.0  0.92  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaBe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2B
_chemical_formula_sum   'Na1 Be2 B1'
_cell_volume   48.28
_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  0.0  0.0  0.47  1.0
  Be  Be1  1  0.65  0.0  0.02  1.0
  Be  Be2  1  0.65  0.0  0.92  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Be Be B
NaBe2B crystallizes in the triclinic P1 space group. Na(1) is bonded in a 6-coordinate geometry to four equivalent Na(1), one Be(1), and one Be(2) atom. All Na(1)-Na(1) bond lengths are 2.68 Å. The Na(1)-Be(1) bond length is 3.23 Å. The Na(1)-Be(2) bond length is 3.23 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one Na(1), one Be(2), and two equivalent B(1) atoms. The Be(1)-Be(2) bond length is 0.75 Å. There is one shorter (0.94 Å) and one longer (1.76 Å) Be(1)-B(1) bond length. In the second Be site, Be(2) is bonded in a 2-coordinate geometry to one Na(1), one Be(1), and two equivalent B(1) atoms. There is one shorter (1.10 Å) and one longer (1.85 Å) Be(2)-B(1) bond length. B(1) is bonded in a 4-coordinate geometry to two equivalent Be(1) and two equivalent Be(2) atoms.