data_Ba(Na8B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(Na8B3)2
_chemical_formula_sum   'Ba1 Na16 B6'
_cell_volume   667.74
_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  Ba6  1  0.0  0.0  0.0  1.0
  Na  Na7  1  0.25  0.75  0.75  1.0
  Na  Na8  1  0.75  0.75  0.25  1.0
  Na  Na9  1  0.75  0.75  0.75  1.0
  Na  Na10  1  0.75  0.25  0.75  1.0
  Na  Na11  1  0.19  0.51  0.81  1.0
  Na  Na12  1  0.81  0.51  0.19  1.0
  Na  Na13  1  0.7  0.0  0.7  1.0
  Na  Na14  1  0.81  0.51  0.81  1.0
  Na  Na15  1  0.19  0.81  0.51  1.0
  Na  Na16  1  0.81  0.19  0.51  1.0
  Na  Na17  1  0.81  0.81  0.51  1.0
  Na  Na18  1  0.7  0.7  0.0  1.0
  Na  Na19  1  0.51  0.81  0.81  1.0
  Na  Na20  1  0.0  0.7  0.7  1.0
  Na  Na21  1  0.51  0.19  0.81  1.0
  Na  Na22  1  0.51  0.81  0.19  1.0
  B  B0  1  0.0  0.0  0.29  1.0
  B  B1  1  0.0  0.0  0.72  1.0
  B  B2  1  0.72  0.0  0.0  1.0
  B  B3  1  0.29  0.0  0.0  1.0
  B  B4  1  0.0  0.29  0.0  1.0
  B  B5  1  0.0  0.72  0.0  1.0

data_Ba(Na8B3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.57
_cell_length_b   15.57
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba(Na8B3)2
_chemical_formula_sum   'Ba3 Na48 B18'
_cell_volume   2003.22
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  3  0.0  0.0  0.0  1.0
  Na  Na1  18  0.0  0.31  0.5  1.0
  Na  Na2  9  0.1  0.2  0.71  1.0
  Na  Na3  9  0.17  0.34  0.58  1.0
  Na  Na4  9  0.2  0.1  0.8  1.0
  Na  Na5  3  0.0  0.0  0.75  1.0
  B  B6  9  0.09  0.19  0.91  1.0
  B  B7  9  0.2  0.1  0.1  1.0

Ba Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na B B B B B B
Ba(Na8B3)2 crystallizes in the trigonal R3m space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), two equivalent Na(3), and one B(1) atom. The Na(1)-Na(4) bond length is 2.07 Å. The Na(1)-Na(5) bond length is 2.19 Å. Both Na(1)-Na(3) bond lengths are 2.50 Å. The Na(1)-B(1) bond length is 2.49 Å. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to three equivalent Na(4), three equivalent Na(5), one Ba(1), and three equivalent B(2) atoms. All Na(2)-Na(4) bond lengths are 2.73 Å. All Na(2)-Na(5) bond lengths are 2.73 Å. The Na(2)-Ba(1) bond length is 2.35 Å. All Na(2)-B(2) bond lengths are 2.92 Å. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one Na(1) atom. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one B(1), and two equivalent B(2) atoms. The Na(4)-B(1) bond length is 2.84 Å. Both Na(4)-B(2) bond lengths are 2.80 Å. In the fifth Na site, Na(5) is bonded in a single-bond geometry to one Na(1), one Na(2), and one B(2) atom. The Na(5)-B(2) bond length is 1.92 Å. Ba(1) is bonded in a 7-coordinate geometry to one Na(2), three equivalent B(1), and three equivalent B(2) atoms. All Ba(1)-B(1) bond lengths are 2.79 Å. All Ba(1)-B(2) bond lengths are 2.68 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(4), and one Ba(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Na(2), one Na(5), two equivalent Na(4), and one Ba(1) atom.