data_Ba2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68
_cell_length_b   9.68
_cell_length_c   9.68
_cell_angle_alpha   23.0
_cell_angle_beta   23.0
_cell_angle_gamma   23.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BMo
_chemical_formula_sum   'Ba2 B1 Mo1'
_cell_volume   121.46
_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  0.0  0.0  0.37  1.0
  Ba  Ba2  1  0.0  0.0  0.89  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.13  1.0

data_Ba2BMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   3.86
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2BMo
_chemical_formula_sum   'Ba4 B2 Mo2'
_cell_volume   242.93
_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  0.11  1.0
  Ba  Ba1  2  0.0  0.0  0.63  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.87  1.0

Ba Ba B Mo
Ba Ba B Mo 0 3 o o o 1 2 o o + 2 3 o o o 
Ba2MoB is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2MoB clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Mo(1) atom. The Ba(1)-Mo(1) bond length is 2.31 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one B(1) atom. The Ba(2)-B(1) bond length is 1.07 Å. Mo(1) is bonded in a linear geometry to one Ba(1) and one B(1) atom. The Mo(1)-B(1) bond length is 1.25 Å. B(1) is bonded in a distorted linear geometry to one Ba(2) and one Mo(1) atom.