data_Ba2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BiB
_chemical_formula_sum   'Ba2 Bi1 B1'
_cell_volume   166.92
_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  0.45  0.45  0.09  1.0
  Ba  Ba2  1  0.0  0.0  0.65  1.0
  Bi  Bi3  1  0.45  0.45  0.6  1.0
  B  B0  1  0.0  0.0  0.05  1.0

data_Ba2BiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2BiB
_chemical_formula_sum   'Ba4 Bi2 B2'
_cell_volume   333.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.65  1.0
  Ba  Ba1  2  0.45  0.0  0.09  1.0
  Bi  Bi2  2  0.45  0.0  0.6  1.0
  B  B3  2  0.0  0.0  0.05  1.0

Ba Ba Bi B
Ba2BBi crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent B(1) and two equivalent Bi(1) atoms to form BaBi2B3 square pyramids that share corners with five equivalent Ba(2)Bi4B square pyramids, corners with eight equivalent Ba(1)Bi2B3 square pyramids, and edges with three equivalent Ba(2)Bi4B square pyramids. There is one shorter (3.13 Å) and two longer (3.49 Å) Ba(1)-B(1) bond lengths. There is one shorter (3.41 Å) and one longer (3.55 Å) Ba(1)-Bi(1) bond length. In the second Ba site, Ba(2) is bonded to one B(1) and four equivalent Bi(1) atoms to form distorted BaBi4B square pyramids that share corners with four equivalent Ba(2)Bi4B square pyramids, corners with five equivalent Ba(1)Bi2B3 square pyramids, edges with three equivalent Ba(1)Bi2B3 square pyramids, and edges with four equivalent Ba(2)Bi4B square pyramids. The Ba(2)-B(1) bond length is 2.78 Å. There are a spread of Ba(2)-Bi(1) bond distances ranging from 3.14-3.83 Å. B(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2) and three equivalent Ba(1) atoms. Bi(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form a mixture of corner and edge-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.