data_Ba2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2B
_chemical_formula_sum   'Ba2 B1'
_cell_volume   131.85
_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  0.32  0.34  0.6  1.0
  Ba  Ba2  1  0.0  0.68  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2B
_chemical_formula_sum   'Ba2 B1'
_cell_volume   131.85
_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  -0.0  0.68  0.45  1.0
  Ba  Ba1  1  0.32  0.34  0.6  1.0
  B  B2  1  0.0  0.0  0.0  1.0

Ba Ba B
Ba Ba B 0 2 o o + 0 1 o o o 0 1 o - o 0 1 + o o 1 2 o + o 
Ba2B crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Ba(2) and one B(1) atom to form distorted corner-sharing BaBa3B tetrahedra. There are a spread of Ba(1)-Ba(2) bond distances ranging from 2.86-2.92 Å. The Ba(1)-B(1) bond length is 3.22 Å. In the second Ba site, Ba(2) is bonded to three equivalent Ba(1) and one B(1) atom to form distorted corner-sharing BaBa3B tetrahedra. The Ba(2)-B(1) bond length is 3.48 Å. B(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Ba(2) atom.