The crystal structure described by Mo3(PO4)3O crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form MoO6 octahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. In the third Mo site, Mo(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 31°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and  a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mo(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a water-like geometry to one Mo(1) and one P(3) atom. is represented by the CIF file [CIF]
data_Mo3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   7.679
_cell_length_c   10.991
_cell_angle_alpha   81.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.741
_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
  Mo  Mo0  1  0.250  0.630  0.203  1.0
  Mo  Mo1  1  0.750  0.370  0.797  1.0
  Mo  Mo2  1  0.250  0.230  0.450  1.0
  Mo  Mo3  1  0.500  0.000  0.000  1.0
  Mo  Mo4  1  0.750  0.770  0.550  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.250  0.789  0.479  1.0
  P  P7  1  0.750  0.211  0.521  1.0
  P  P8  1  0.250  0.256  0.769  1.0
  P  P9  1  0.750  0.744  0.231  1.0
  P  P10  1  0.750  0.692  0.881  1.0
  P  P11  1  0.250  0.308  0.119  1.0
  O  O12  1  0.750  0.659  0.744  1.0
  O  O13  1  0.563  0.256  0.440  1.0
  O  O14  1  0.250  0.194  0.645  1.0
  O  O15  1  0.558  0.794  0.910  1.0
  O  O16  1  0.750  0.340  0.621  1.0
  O  O17  1  0.750  0.124  0.913  1.0
  O  O18  1  0.250  0.660  0.379  1.0
  O  O19  1  0.058  0.206  0.090  1.0
  O  O20  1  0.250  0.978  0.406  1.0
  O  O21  1  0.750  0.022  0.594  1.0
  O  O22  1  0.059  0.362  0.792  1.0
  O  O23  1  0.250  0.876  0.087  1.0
  O  O24  1  0.559  0.638  0.208  1.0
  O  O25  1  0.750  0.498  0.949  1.0
  O  O26  1  0.750  0.806  0.355  1.0
  O  O27  1  0.442  0.206  0.090  1.0
  O  O28  1  0.937  0.256  0.440  1.0
  O  O29  1  0.437  0.744  0.560  1.0
  O  O30  1  0.441  0.362  0.792  1.0
  O  O31  1  0.250  0.341  0.256  1.0
  O  O32  1  0.750  0.913  0.123  1.0
  O  O33  1  0.250  0.087  0.877  1.0
  O  O34  1  0.941  0.638  0.208  1.0
  O  O35  1  0.942  0.794  0.910  1.0
  O  O36  1  0.063  0.744  0.560  1.0
  O  O37  1  0.250  0.502  0.051  1.0
[/CIF]
.
The crystal structure described by Mo3(PO4)3O crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form MoO6 octahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. In the third Mo site, Mo(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 31°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and  a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mo(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a water-like geometry to one Mo(1) and one P(3) atom. is represented by the CIF file [CIF]
data_Mo3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   7.679
_cell_length_c   10.991
_cell_angle_alpha   81.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.741
_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
  Mo  Mo0  1  0.250  0.630  0.203  1.0
  Mo  Mo1  1  0.750  0.370  0.797  1.0
  Mo  Mo2  1  0.250  0.230  0.450  1.0
  Mo  Mo3  1  0.500  0.000  0.000  1.0
  Mo  Mo4  1  0.750  0.770  0.550  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.250  0.789  0.479  1.0
  P  P7  1  0.750  0.211  0.521  1.0
  P  P8  1  0.250  0.256  0.769  1.0
  P  P9  1  0.750  0.744  0.231  1.0
  P  P10  1  0.750  0.692  0.881  1.0
  P  P11  1  0.250  0.308  0.119  1.0
  O  O12  1  0.750  0.659  0.744  1.0
  O  O13  1  0.563  0.256  0.440  1.0
  O  O14  1  0.250  0.194  0.645  1.0
  O  O15  1  0.558  0.794  0.910  1.0
  O  O16  1  0.750  0.340  0.621  1.0
  O  O17  1  0.750  0.124  0.913  1.0
  O  O18  1  0.250  0.660  0.379  1.0
  O  O19  1  0.058  0.206  0.090  1.0
  O  O20  1  0.250  0.978  0.406  1.0
  O  O21  1  0.750  0.022  0.594  1.0
  O  O22  1  0.059  0.362  0.792  1.0
  O  O23  1  0.250  0.876  0.087  1.0
  O  O24  1  0.559  0.638  0.208  1.0
  O  O25  1  0.750  0.498  0.949  1.0
  O  O26  1  0.750  0.806  0.355  1.0
  O  O27  1  0.442  0.206  0.090  1.0
  O  O28  1  0.937  0.256  0.440  1.0
  O  O29  1  0.437  0.744  0.560  1.0
  O  O30  1  0.441  0.362  0.792  1.0
  O  O31  1  0.250  0.341  0.256  1.0
  O  O32  1  0.750  0.913  0.123  1.0
  O  O33  1  0.250  0.087  0.877  1.0
  O  O34  1  0.941  0.638  0.208  1.0
  O  O35  1  0.942  0.794  0.910  1.0
  O  O36  1  0.063  0.744  0.560  1.0
  O  O37  1  0.250  0.502  0.051  1.0
[/CIF]
.