data_Cs3BaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3BaB
_chemical_formula_sum   'Cs3 Ba1 B1'
_cell_volume   338.76
_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
  Cs  Cs0  1  0.0  0.49  0.0  1.0
  Cs  Cs1  1  0.0  0.0  0.49  1.0
  Cs  Cs2  1  0.49  0.0  0.0  1.0
  Ba  Ba4  1  0.49  0.49  0.49  1.0
  B  B3  1  0.0  0.0  0.0  1.0

data_Cs3BaB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs3BaB
_chemical_formula_sum   'Cs9 Ba3 B3'
_cell_volume   1016.28
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Cs  Cs0  9  0.17  0.34  0.83  1.0
  Ba  Ba1  3  0.0  0.0  0.49  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Cs Cs Cs Ba B
Cs3BaB is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent B(1) atoms. There are a spread of Cs(1)-Ba(1) bond distances ranging from 4.79-5.07 Å. There is one shorter (3.38 Å) and one longer (3.59 Å) Cs(1)-B(1) bond length. Ba(1) is bonded to twelve equivalent Cs(1) atoms to form BaCs12 cuboctahedra that share corners with twelve equivalent Ba(1)Cs12 cuboctahedra, faces with six equivalent Ba(1)Cs12 cuboctahedra, and faces with eight equivalent B(1)Cs6 octahedra. B(1) is bonded to six equivalent Cs(1) atoms to form BCs6 octahedra that share corners with six equivalent B(1)Cs6 octahedra and faces with eight equivalent Ba(1)Cs12 cuboctahedra. The corner-sharing octahedra are not tilted.