data_Ba3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3B
_chemical_formula_sum   'Ba6 B2'
_cell_volume   294.32
_cell_formula_units_Z   2
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  Ba2  1  0.66  0.0  0.33  1.0
  Ba  Ba3  1  0.99  0.0  0.33  1.0
  Ba  Ba4  1  0.33  0.66  0.0  1.0
  Ba  Ba5  1  0.33  0.99  0.0  1.0
  Ba  Ba6  1  0.0  0.33  0.99  1.0
  Ba  Ba7  1  0.0  0.33  0.66  1.0
  B  B0  1  0.33  0.33  0.33  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Ba3B
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.41
_cell_length_b   9.41
_cell_length_c   11.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba3B
_chemical_formula_sum   'Ba18 B6'
_cell_volume   882.96
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  9  0.0  0.34  0.66  1.0
  Ba  Ba1  9  0.22  0.45  0.77  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  B  B3  3  0.0  0.0  0.33  1.0

Ba Ba Ba Ba Ba Ba B B
Ba Ba Ba Ba Ba Ba B B 0 1 o o o 0 6 o o o 1 7 + o o 1 6 + o o 2 3 o o o 2 6 o o o 3 7 o + o 3 6 o + o 4 7 o o + 4 5 o o o 4 6 o o + 5 6 o o o 
Ba3B crystallizes in the trigonal R3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one B(1), and one B(2) atom. There is one shorter (2.17 Å) and one longer (3.12 Å) Ba(1)-Ba(2) bond length. The Ba(1)-B(1) bond length is 3.12 Å. The Ba(1)-B(2) bond length is 3.12 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and one B(2) atom. The Ba(2)-B(1) bond length is 3.12 Å. The Ba(2)-B(2) bond length is 2.17 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms. In the second B site, B(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms.