data_Ba2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BiB
_chemical_formula_sum   'Ba2 Bi1 B1'
_cell_volume   139.22
_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  0.43  0.0  0.95  1.0
  Ba  Ba2  1  0.0  0.0  0.91  1.0
  Bi  Bi3  1  0.0  0.43  0.95  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.83
_cell_angle_alpha   110.82
_cell_angle_beta   110.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BiB
_chemical_formula_sum   'Ba2 Bi1 B1'
_cell_volume   139.22
_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  0.91  0.91  0.91  1.0
  Ba  Ba1  1  0.95  0.53  0.53  1.0
  Bi  Bi2  1  0.53  0.95  0.53  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ba Bi B
Ba2BBi crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Ba(2), one B(1), and four equivalent Bi(1) atoms. The Ba(1)-Ba(2) bond length is 2.69 Å. The Ba(1)-B(1) bond length is 3.68 Å. There are a spread of Ba(1)-Bi(1) bond distances ranging from 2.94-3.93 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1), one B(1), and one Bi(1) atom. The Ba(2)-B(1) bond length is 0.64 Å. The Ba(2)-Bi(1) bond length is 2.69 Å. B(1) is bonded in a single-bond geometry to one Ba(1) and one Ba(2) atom. Bi(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms.