data_NaSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.22
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   91.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2B
_chemical_formula_sum   'Na1 Si2 B1'
_cell_volume   64.55
_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  0.33  0.0  0.54  1.0
  Si  Si2  1  0.66  0.61  0.82  1.0
  Si  Si3  1  0.0  0.61  0.26  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaSi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.22
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   91.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2B
_chemical_formula_sum   'Na1 Si2 B1'
_cell_volume   64.55
_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  0.33  0.0  0.54  1.0
  Si  Si1  1  0.0  0.61  0.26  1.0
  Si  Si2  1  0.66  0.61  0.82  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Si Si B
NaBSi2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 2-coordinate geometry to one Si(1) and four equivalent Si(2) atoms. The Na(1)-Si(1) bond length is 2.50 Å. There are a spread of Na(1)-Si(2) bond distances ranging from 2.50-3.40 Å. B(1) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. There is one shorter (2.21 Å) and one longer (2.67 Å) B(1)-Si(2) bond length. There are a spread of B(1)-Si(1) bond distances ranging from 2.04-2.63 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Na(1) and three equivalent B(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Na(1), two equivalent B(1), and two equivalent Si(2) atoms. Both Si(2)-Si(2) bond lengths are 2.84 Å.