The material described by Mo3P3O16 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(16), one O(3), one O(5), one O(7), and one O(9) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(15), one O(4), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(3)O4 tetrahedra. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra and  a cornercorner with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(16), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(11), one O(13), one O(15), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Mo(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mo(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3P3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   7.891
_cell_length_c   12.837
_cell_angle_alpha   80.544
_cell_angle_beta   77.251
_cell_angle_gamma   81.865
_symmetry_Int_Tables_number   1
_cell_volume   628.925
_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  0.969  0.801  0.847  1.0
  Mo  Mo1  1  0.793  0.785  0.471  1.0
  Mo  Mo2  1  0.600  0.247  0.839  1.0
  Mo  Mo3  1  0.400  0.753  0.161  1.0
  Mo  Mo4  1  0.207  0.215  0.529  1.0
  Mo  Mo5  1  0.031  0.199  0.153  1.0
  P  P6  1  0.054  0.487  0.316  1.0
  P  P7  1  0.946  0.513  0.684  1.0
  P  P8  1  0.558  0.156  0.108  1.0
  P  P9  1  0.310  0.850  0.423  1.0
  P  P10  1  0.690  0.150  0.577  1.0
  P  P11  1  0.442  0.844  0.892  1.0
  O  O12  1  0.440  0.041  0.892  1.0
  O  O13  1  0.835  0.389  0.782  1.0
  O  O14  1  0.879  0.021  0.844  1.0
  O  O15  1  0.896  0.230  0.520  1.0
  O  O16  1  0.662  0.762  0.840  1.0
  O  O17  1  0.793  0.600  0.612  1.0
  O  O18  1  0.064  0.287  0.021  1.0
  O  O19  1  0.165  0.611  0.218  1.0
  O  O20  1  0.121  0.979  0.156  1.0
  O  O21  1  0.104  0.770  0.480  1.0
  O  O22  1  0.338  0.238  0.160  1.0
  O  O23  1  0.207  0.400  0.388  1.0
  O  O24  1  0.137  0.405  0.620  1.0
  O  O25  1  0.039  0.645  0.734  1.0
  O  O26  1  0.180  0.049  0.632  1.0
  O  O27  1  0.282  0.048  0.417  1.0
  O  O28  1  0.369  0.758  0.009  1.0
  O  O29  1  0.378  0.807  0.307  1.0
  O  O30  1  0.863  0.595  0.380  1.0
  O  O31  1  0.607  0.598  0.159  1.0
  O  O32  1  0.514  0.234  0.514  1.0
  O  O33  1  0.560  0.959  0.108  1.0
  O  O34  1  0.278  0.817  0.826  1.0
  O  O35  1  0.486  0.766  0.486  1.0
  O  O36  1  0.393  0.402  0.841  1.0
  O  O37  1  0.722  0.183  0.174  1.0
  O  O38  1  0.622  0.193  0.693  1.0
  O  O39  1  0.631  0.242  0.991  1.0
  O  O40  1  0.718  0.952  0.583  1.0
  O  O41  1  0.820  0.951  0.368  1.0
  O  O42  1  0.961  0.355  0.266  1.0
  O  O43  1  0.936  0.713  0.979  1.0
[/CIF]
.
The material described by Mo3P3O16 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(16), one O(3), one O(5), one O(7), and one O(9) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(15), one O(4), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(3)O4 tetrahedra. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra and  a cornercorner with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-41°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(16), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(11), one O(13), one O(15), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Mo(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mo(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo3P3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   7.891
_cell_length_c   12.837
_cell_angle_alpha   80.544
_cell_angle_beta   77.251
_cell_angle_gamma   81.865
_symmetry_Int_Tables_number   1
_cell_volume   628.925
_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  0.969  0.801  0.847  1.0
  Mo  Mo1  1  0.793  0.785  0.471  1.0
  Mo  Mo2  1  0.600  0.247  0.839  1.0
  Mo  Mo3  1  0.400  0.753  0.161  1.0
  Mo  Mo4  1  0.207  0.215  0.529  1.0
  Mo  Mo5  1  0.031  0.199  0.153  1.0
  P  P6  1  0.054  0.487  0.316  1.0
  P  P7  1  0.946  0.513  0.684  1.0
  P  P8  1  0.558  0.156  0.108  1.0
  P  P9  1  0.310  0.850  0.423  1.0
  P  P10  1  0.690  0.150  0.577  1.0
  P  P11  1  0.442  0.844  0.892  1.0
  O  O12  1  0.440  0.041  0.892  1.0
  O  O13  1  0.835  0.389  0.782  1.0
  O  O14  1  0.879  0.021  0.844  1.0
  O  O15  1  0.896  0.230  0.520  1.0
  O  O16  1  0.662  0.762  0.840  1.0
  O  O17  1  0.793  0.600  0.612  1.0
  O  O18  1  0.064  0.287  0.021  1.0
  O  O19  1  0.165  0.611  0.218  1.0
  O  O20  1  0.121  0.979  0.156  1.0
  O  O21  1  0.104  0.770  0.480  1.0
  O  O22  1  0.338  0.238  0.160  1.0
  O  O23  1  0.207  0.400  0.388  1.0
  O  O24  1  0.137  0.405  0.620  1.0
  O  O25  1  0.039  0.645  0.734  1.0
  O  O26  1  0.180  0.049  0.632  1.0
  O  O27  1  0.282  0.048  0.417  1.0
  O  O28  1  0.369  0.758  0.009  1.0
  O  O29  1  0.378  0.807  0.307  1.0
  O  O30  1  0.863  0.595  0.380  1.0
  O  O31  1  0.607  0.598  0.159  1.0
  O  O32  1  0.514  0.234  0.514  1.0
  O  O33  1  0.560  0.959  0.108  1.0
  O  O34  1  0.278  0.817  0.826  1.0
  O  O35  1  0.486  0.766  0.486  1.0
  O  O36  1  0.393  0.402  0.841  1.0
  O  O37  1  0.722  0.183  0.174  1.0
  O  O38  1  0.622  0.193  0.693  1.0
  O  O39  1  0.631  0.242  0.991  1.0
  O  O40  1  0.718  0.952  0.583  1.0
  O  O41  1  0.820  0.951  0.368  1.0
  O  O42  1  0.961  0.355  0.266  1.0
  O  O43  1  0.936  0.713  0.979  1.0
[/CIF]
.