The compound described by Ba3Mo2(O9I)2 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(8) atoms to form BaO12 cuboctahedra that share edges with two equivalent Ba(1)O12 cuboctahedra and edges with two equivalent I(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(6), two equivalent O(9), and three equivalent O(7) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mo(1), and one I(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one I(1) atom. In the third O site, O(5) is bonded in a distorted water-like geometry to one Ba(1), one Mo(1), and one I(1) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one I(1) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one I(1) atom. In the sixth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) atoms. In the seventh O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the eighth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mo(1), and one I(1) atom. In the ninth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. I(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form IO6 octahedra that share  an edgeedge with one Ba(1)O12 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Mo2(IO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.055
_cell_length_b   7.387
_cell_length_c   22.905
_cell_angle_alpha   87.836
_cell_angle_beta   83.665
_cell_angle_gamma   69.993
_symmetry_Int_Tables_number   1
_cell_volume   798.737
_cell_formula_units_Z   2
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  0.474  0.000  0.000  1.0
  Ba  Ba1  1  0.224  0.500  0.500  1.0
  Ba  Ba2  1  0.718  0.787  0.192  1.0
  Ba  Ba3  1  0.697  0.213  0.808  1.0
  Ba  Ba4  1  0.255  0.713  0.692  1.0
  Ba  Ba5  1  0.660  0.287  0.308  1.0
  Mo  Mo6  1  0.571  0.408  0.095  1.0
  Mo  Mo7  1  0.074  0.592  0.905  1.0
  Mo  Mo8  1  0.729  0.092  0.595  1.0
  Mo  Mo9  1  0.416  0.908  0.405  1.0
  I  I10  1  0.135  0.220  0.161  1.0
  I  I11  1  0.515  0.780  0.839  1.0
  I  I12  1  0.104  0.280  0.661  1.0
  I  I13  1  0.046  0.720  0.339  1.0
  O  O14  1  0.568  0.647  0.095  1.0
  O  O15  1  0.310  0.353  0.905  1.0
  O  O16  1  0.965  0.853  0.595  1.0
  O  O17  1  0.414  0.147  0.405  1.0
  O  O18  1  0.505  0.372  0.025  1.0
  O  O19  1  0.901  0.628  0.975  1.0
  O  O20  1  0.627  0.128  0.525  1.0
  O  O21  1  0.280  0.872  0.475  1.0
  O  O22  1  0.503  0.125  0.120  1.0
  O  O23  1  0.748  0.875  0.880  1.0
  O  O24  1  0.377  0.375  0.620  1.0
  O  O25  1  0.373  0.625  0.380  1.0
  O  O26  1  0.199  0.468  0.144  1.0
  O  O27  1  0.812  0.532  0.856  1.0
  O  O28  1  0.417  0.032  0.644  1.0
  O  O29  1  0.093  0.968  0.356  1.0
  O  O30  1  0.979  0.248  0.084  1.0
  O  O31  1  0.311  0.752  0.916  1.0
  O  O32  1  0.977  0.252  0.584  1.0
  O  O33  1  0.813  0.748  0.416  1.0
  O  O34  1  0.107  0.976  0.169  1.0
  O  O35  1  0.252  0.024  0.831  1.0
  O  O36  1  0.834  0.524  0.669  1.0
  O  O37  1  0.026  0.476  0.331  1.0
  O  O38  1  0.250  0.199  0.236  1.0
  O  O39  1  0.684  0.801  0.764  1.0
  O  O40  1  0.199  0.301  0.736  1.0
  O  O41  1  0.235  0.699  0.264  1.0
  O  O42  1  0.998  0.918  0.040  1.0
  O  O43  1  0.956  0.082  0.960  1.0
  O  O44  1  0.666  0.582  0.540  1.0
  O  O45  1  0.788  0.418  0.460  1.0
  O  O46  1  0.753  0.369  0.186  1.0
  O  O47  1  0.308  0.631  0.814  1.0
  O  O48  1  0.872  0.131  0.686  1.0
  O  O49  1  0.689  0.869  0.314  1.0
[/CIF]
.
The compound described by Ba3Mo2(O9I)2 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(8) atoms to form BaO12 cuboctahedra that share edges with two equivalent Ba(1)O12 cuboctahedra and edges with two equivalent I(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(6), two equivalent O(9), and three equivalent O(7) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mo(1), and one I(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one I(1) atom. In the third O site, O(5) is bonded in a distorted water-like geometry to one Ba(1), one Mo(1), and one I(1) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one I(1) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one I(1) atom. In the sixth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) atoms. In the seventh O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Mo(1) atom. In the eighth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mo(1), and one I(1) atom. In the ninth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Mo(1) atom. I(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form IO6 octahedra that share  an edgeedge with one Ba(1)O12 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Mo2(IO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.055
_cell_length_b   7.387
_cell_length_c   22.905
_cell_angle_alpha   87.836
_cell_angle_beta   83.665
_cell_angle_gamma   69.993
_symmetry_Int_Tables_number   1
_cell_volume   798.737
_cell_formula_units_Z   2
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  0.474  0.000  0.000  1.0
  Ba  Ba1  1  0.224  0.500  0.500  1.0
  Ba  Ba2  1  0.718  0.787  0.192  1.0
  Ba  Ba3  1  0.697  0.213  0.808  1.0
  Ba  Ba4  1  0.255  0.713  0.692  1.0
  Ba  Ba5  1  0.660  0.287  0.308  1.0
  Mo  Mo6  1  0.571  0.408  0.095  1.0
  Mo  Mo7  1  0.074  0.592  0.905  1.0
  Mo  Mo8  1  0.729  0.092  0.595  1.0
  Mo  Mo9  1  0.416  0.908  0.405  1.0
  I  I10  1  0.135  0.220  0.161  1.0
  I  I11  1  0.515  0.780  0.839  1.0
  I  I12  1  0.104  0.280  0.661  1.0
  I  I13  1  0.046  0.720  0.339  1.0
  O  O14  1  0.568  0.647  0.095  1.0
  O  O15  1  0.310  0.353  0.905  1.0
  O  O16  1  0.965  0.853  0.595  1.0
  O  O17  1  0.414  0.147  0.405  1.0
  O  O18  1  0.505  0.372  0.025  1.0
  O  O19  1  0.901  0.628  0.975  1.0
  O  O20  1  0.627  0.128  0.525  1.0
  O  O21  1  0.280  0.872  0.475  1.0
  O  O22  1  0.503  0.125  0.120  1.0
  O  O23  1  0.748  0.875  0.880  1.0
  O  O24  1  0.377  0.375  0.620  1.0
  O  O25  1  0.373  0.625  0.380  1.0
  O  O26  1  0.199  0.468  0.144  1.0
  O  O27  1  0.812  0.532  0.856  1.0
  O  O28  1  0.417  0.032  0.644  1.0
  O  O29  1  0.093  0.968  0.356  1.0
  O  O30  1  0.979  0.248  0.084  1.0
  O  O31  1  0.311  0.752  0.916  1.0
  O  O32  1  0.977  0.252  0.584  1.0
  O  O33  1  0.813  0.748  0.416  1.0
  O  O34  1  0.107  0.976  0.169  1.0
  O  O35  1  0.252  0.024  0.831  1.0
  O  O36  1  0.834  0.524  0.669  1.0
  O  O37  1  0.026  0.476  0.331  1.0
  O  O38  1  0.250  0.199  0.236  1.0
  O  O39  1  0.684  0.801  0.764  1.0
  O  O40  1  0.199  0.301  0.736  1.0
  O  O41  1  0.235  0.699  0.264  1.0
  O  O42  1  0.998  0.918  0.040  1.0
  O  O43  1  0.956  0.082  0.960  1.0
  O  O44  1  0.666  0.582  0.540  1.0
  O  O45  1  0.788  0.418  0.460  1.0
  O  O46  1  0.753  0.369  0.186  1.0
  O  O47  1  0.308  0.631  0.814  1.0
  O  O48  1  0.872  0.131  0.686  1.0
  O  O49  1  0.689  0.869  0.314  1.0
[/CIF]
.