data_Ba3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mo
_chemical_formula_sum   'Ba3 Mo1'
_cell_volume   172.55
_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  0.83  0.7  1.0
  Ba  Ba1  1  0.83  0.0  0.7  1.0
  Ba  Ba2  1  0.83  0.83  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Ba3Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Mo
_chemical_formula_sum   'Ba6 Mo2'
_cell_volume   345.1
_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  4  0.41  0.41  0.7  1.0
  Ba  Ba1  2  0.33  0.5  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Ba Ba Ba Mo
Ba3Mo is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba3Mo clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Mo(1) atom. The Ba(1)-Ba(1) bond length is 1.39 Å. The Ba(1)-Mo(1) bond length is 1.89 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Mo(1) atom. The Ba(2)-Mo(1) bond length is 1.39 Å. Mo(1) is bonded in a distorted single-bond geometry to one Ba(2) and two equivalent Ba(1) atoms.