data_BaNa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   5.02
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   110.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2B
_chemical_formula_sum   'Ba1 Na2 B1'
_cell_volume   119.64
_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
  Ba  Ba1  1  0.42  0.0  0.5  1.0
  Na  Na2  1  0.17  0.51  0.17  1.0
  Na  Na3  1  0.67  0.51  0.84  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaNa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   5.02
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   110.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2B
_chemical_formula_sum   'Ba1 Na2 B1'
_cell_volume   119.64
_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
  Ba  Ba0  1  0.42  0.0  0.5  1.0
  Na  Na1  1  0.17  0.51  0.17  1.0
  Na  Na2  1  0.67  0.51  0.84  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Na Na B
Na2BaB crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to three equivalent Na(2) and two equivalent B(1) atoms. There are a spread of Na(1)-Na(2) bond distances ranging from 2.40-3.53 Å. There is one shorter (2.64 Å) and one longer (2.75 Å) Na(1)-B(1) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), two equivalent Ba(1), and two equivalent B(1) atoms. There is one shorter (3.02 Å) and one longer (3.12 Å) Na(2)-Ba(1) bond length. There is one shorter (2.87 Å) and one longer (2.97 Å) Na(2)-B(1) bond length. Ba(1) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent B(1) atoms. There is one shorter (2.73 Å) and one longer (3.07 Å) Ba(1)-B(1) bond length. B(1) is bonded in a distorted hexagonal planar geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Ba(1) atoms.