data_Na2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2B
_chemical_formula_sum   'Na16 B8'
_cell_volume   553.18
_cell_formula_units_Z   8
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  Na8  1  0.0  0.21  0.62  1.0
  Na  Na9  1  0.64  0.1  0.4  1.0
  Na  Na10  1  0.64  0.1  0.61  1.0
  Na  Na11  1  0.0  0.21  0.41  1.0
  Na  Na12  1  0.82  0.16  0.01  1.0
  Na  Na13  1  0.64  0.0  0.01  1.0
  Na  Na14  1  0.18  0.16  0.01  1.0
  Na  Na15  1  0.82  0.16  0.0  1.0
  Na  Na16  1  0.64  0.0  0.0  1.0
  Na  Na17  1  0.18  0.16  0.0  1.0
  Na  Na18  1  0.73  0.52  0.02  1.0
  Na  Na19  1  0.0  0.59  0.02  1.0
  Na  Na20  1  0.27  0.52  0.02  1.0
  Na  Na21  1  0.92  0.79  0.01  1.0
  Na  Na22  1  0.64  0.73  0.01  1.0
  Na  Na23  1  0.37  0.79  0.01  1.0
  B  B0  1  0.0  0.0  0.8  1.0
  B  B1  1  0.0  0.0  0.23  1.0
  B  B2  1  0.0  0.0  0.78  1.0
  B  B3  1  0.0  0.0  0.24  1.0
  B  B4  1  0.0  0.21  0.81  1.0
  B  B5  1  0.64  0.1  0.21  1.0
  B  B6  1  0.64  0.1  0.82  1.0
  B  B7  1  0.0  0.21  0.2  1.0

data_Na2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2B
_chemical_formula_sum   'Na16 B8'
_cell_volume   553.18
_cell_formula_units_Z   8
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  0.21  0.41  1.0
  Na  Na1  1  -0.0  0.21  0.62  1.0
  Na  Na2  1  -0.0  0.59  0.02  1.0
  Na  Na3  1  0.18  0.16  0.0  1.0
  Na  Na4  1  0.18  0.16  0.01  1.0
  Na  Na5  1  0.27  0.52  0.02  1.0
  Na  Na6  1  0.37  0.79  0.01  1.0
  Na  Na7  1  0.64  0.0  0.0  1.0
  Na  Na8  1  0.64  0.0  0.01  1.0
  Na  Na9  1  0.64  0.1  0.4  1.0
  Na  Na10  1  0.64  0.1  0.61  1.0
  Na  Na11  1  0.64  0.73  0.01  1.0
  Na  Na12  1  0.73  0.52  0.02  1.0
  Na  Na13  1  0.82  0.16  0.0  1.0
  Na  Na14  1  0.82  0.16  0.01  1.0
  Na  Na15  1  0.92  0.79  0.01  1.0
  B  B16  1  -0.0  0.21  0.2  1.0
  B  B17  1  -0.0  0.21  0.81  1.0
  B  B18  1  0.0  0.0  0.23  1.0
  B  B19  1  0.0  0.0  0.24  1.0
  B  B20  1  0.0  0.0  0.78  1.0
  B  B21  1  0.0  0.0  0.8  1.0
  B  B22  1  0.64  0.1  0.21  1.0
  B  B23  1  0.64  0.1  0.82  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na B B B B B B B B
Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na B B B B B B B B 0 2 - o o 0 18 o o o 0 16 o o o 0 3 o o o 0 20 o o o 1 21 o o o 1 3 + o o 1 2 o o o 2 22 o o o 3 19 o o o 3 17 o o o 3 23 o o o 4 7 o o o 4 21 o o o 4 22 o o - 5 8 o o o 5 14 o - o 5 15 o - o 5 21 o o o 5 22 o o - 6 9 o o o 7 21 o o o 7 22 o o - 8 14 o - o 8 15 o - o 8 21 o o o 8 22 o o - 10 14 o o o 10 13 o o o 10 11 + o o 11 13 - o o 12 15 o o o 13 14 o o o 16 18 o o o 16 20 o o o 17 19 o o o 17 23 o o o 18 20 o o o 19 23 o o o 20 22 - o o 21 23 + o o 
Na2B crystallizes in the triclinic P1 space group. There are sixteen inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted square co-planar geometry to one Na(3), one Na(4), one B(3), and one B(5) atom. The Na(1)-Na(3) bond length is 2.31 Å. The Na(1)-Na(4) bond length is 2.45 Å. The Na(1)-B(3) bond length is 2.52 Å. The Na(1)-B(5) bond length is 2.36 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Na(4) and one B(6) atom. The Na(2)-Na(4) bond length is 2.31 Å. The Na(2)-B(6) bond length is 2.36 Å. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one Na(1) and one B(7) atom. The Na(3)-B(7) bond length is 2.62 Å. In the fourth Na site, Na(4) is bonded in a distorted square co-planar geometry to one Na(1), one Na(2), one B(4), and one B(8) atom. The Na(4)-B(4) bond length is 2.62 Å. The Na(4)-B(8) bond length is 2.62 Å. In the fifth Na site, Na(5) is bonded in a single-bond geometry to one Na(8) and one B(8) atom. The Na(5)-Na(8) bond length is 0.13 Å. The Na(5)-B(8) bond length is 2.51 Å. In the sixth Na site, Na(6) is bonded in a single-bond geometry to one Na(15), one Na(16), one Na(9), and one B(6) atom. The Na(6)-Na(15) bond length is 1.99 Å. The Na(6)-Na(16) bond length is 1.79 Å. The Na(6)-Na(9) bond length is 0.13 Å. The Na(6)-B(6) bond length is 2.48 Å. In the seventh Na site, Na(7) is bonded in a single-bond geometry to one Na(10), one Na(13), and one B(8) atom. The Na(7)-Na(10) bond length is 0.13 Å. The Na(7)-Na(13) bond length is 2.38 Å. The Na(7)-B(8) bond length is 2.70 Å. In the eighth Na site, Na(8) is bonded in a single-bond geometry to one Na(5), one B(5), and one B(7) atom. The Na(8)-B(5) bond length is 2.51 Å. The Na(8)-B(7) bond length is 2.40 Å. In the ninth Na site, Na(9) is bonded in a single-bond geometry to one Na(15), one Na(16), one Na(6), and one B(7) atom. The Na(9)-Na(15) bond length is 1.99 Å. The Na(9)-Na(16) bond length is 1.79 Å. The Na(9)-B(7) bond length is 2.24 Å. In the tenth Na site, Na(10) is bonded in a single-bond geometry to one Na(13), one Na(7), and one B(5) atom. The Na(10)-Na(13) bond length is 2.39 Å. The Na(10)-B(5) bond length is 2.70 Å. In the eleventh Na site, Na(11) is bonded in a 3-coordinate geometry to one Na(12), one Na(14), and one Na(15) atom. The Na(11)-Na(12) bond length is 1.78 Å. The Na(11)-Na(14) bond length is 1.77 Å. The Na(11)-Na(15) bond length is 1.90 Å. In the twelfth Na site, Na(12) is bonded in a 4-coordinate geometry to one Na(11), one Na(13), one Na(14), and one Na(16) atom. The Na(12)-Na(13) bond length is 2.26 Å. The Na(12)-Na(14) bond length is 1.90 Å. The Na(12)-Na(16) bond length is 2.37 Å. In the thirteenth Na site, Na(13) is bonded in a 7-coordinate geometry to one Na(10), one Na(12), one Na(15), one Na(16), one Na(7), one B(5), and one B(8) atom. The Na(13)-Na(15) bond length is 2.37 Å. The Na(13)-Na(16) bond length is 1.75 Å. The Na(13)-B(5) bond length is 3.23 Å. The Na(13)-B(8) bond length is 3.04 Å. In the fourteenth Na site, Na(14) is bonded in a 5-coordinate geometry to one Na(11), one Na(12), one Na(15), one B(1), and one B(2) atom. The Na(14)-Na(15) bond length is 1.78 Å. The Na(14)-B(1) bond length is 2.85 Å. The Na(14)-B(2) bond length is 2.96 Å. In the fifteenth Na site, Na(15) is bonded in a 6-coordinate geometry to one Na(11), one Na(13), one Na(14), one Na(16), one Na(6), and one Na(9) atom. The Na(15)-Na(16) bond length is 2.26 Å. In the sixteenth Na site, Na(16) is bonded in a 6-coordinate geometry to one Na(12), one Na(13), one Na(15), one Na(6), one Na(9), and one B(7) atom. The Na(16)-B(7) bond length is 3.04 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Na(14), one B(3), and one B(5) atom. The B(1)-B(3) bond length is 0.13 Å. The B(1)-B(5) bond length is 1.54 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Na(14), one B(4), and one B(8) atom. The B(2)-B(4) bond length is 0.13 Å. The B(2)-B(8) bond length is 1.56 Å. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Na(1), one B(1), and one B(5) atom. The B(3)-B(5) bond length is 1.56 Å. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Na(4), one B(2), and one B(8) atom. The B(4)-B(8) bond length is 1.60 Å. In the fifth B site, B(5) is bonded in a 7-coordinate geometry to one Na(1), one Na(10), one Na(13), one Na(8), one B(1), one B(3), and one B(7) atom. The B(5)-B(7) bond length is 2.31 Å. In the sixth B site, B(6) is bonded in a 2-coordinate geometry to one Na(2), one Na(6), and one B(8) atom. The B(6)-B(8) bond length is 2.31 Å. In the seventh B site, B(7) is bonded in a 3-coordinate geometry to one Na(16), one Na(3), one Na(8), one Na(9), and one B(5) atom. In the eighth B site, B(8) is bonded in a 7-coordinate geometry to one Na(13), one Na(4), one Na(5), one Na(7), one B(2), one B(4), and one B(6) atom.