data_Ba3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.43
_cell_length_b   12.43
_cell_length_c   12.43
_cell_angle_alpha   18.68
_cell_angle_beta   18.68
_cell_angle_gamma   18.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mo
_chemical_formula_sum   'Ba3 Mo1'
_cell_volume   172.18
_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  0.0  0.66  1.0
  Ba  Ba1  1  0.0  0.0  0.32  1.0
  Ba  Ba2  1  0.0  0.0  0.97  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   6.99
_cell_length_b   4.04
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Mo
_chemical_formula_sum   'Ba6 Mo2'
_cell_volume   344.36
_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  0.68  1.0
  Ba  Ba1  2  -0.0  0.0  0.34  1.0
  Ba  Ba2  2  -0.0  0.0  0.03  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Ba Ba Ba Mo
Ba Ba Ba Mo 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 3 o o + 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o - 2 3 o o + 
Ba3Mo crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Ba(2); one Ba(3); and six Ba(1,1) atoms to form a mixture of corner and edge-sharing BaBa8 hexagonal bipyramids. The Ba(1)-Ba(2) bond length is 4.26 Å. The Ba(1)-Ba(3) bond length is 3.90 Å. All Ba(1)-Ba(1,1) bond lengths are 4.04 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) and one Mo(1) atom. The Ba(2)-Mo(1) bond length is 3.94 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one Ba(1) and one Mo(1) atom. The Ba(3)-Mo(1) bond length is 0.33 Å. In the fourth Ba site, Ba(1) is bonded to one Ba(2); one Ba(3); and six Ba(1,1) atoms to form a mixture of corner and edge-sharing BaBa8 hexagonal bipyramids. The Ba(1)-Ba(2) bond length is 4.26 Å. The Ba(1)-Ba(3) bond length is 3.90 Å. Both Ba(1)-Ba(1) bond lengths are 4.04 Å. Mo(1) is bonded in a single-bond geometry to one Ba(2) and one Ba(3) atom.