The crystal structure described by Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second Mo site, Mo(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-61°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) 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 P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) 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 bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   8.789
_cell_length_c   15.513
_cell_angle_alpha   61.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.008
_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  0.970  0.803  0.202  1.0
  Mo  Mo1  1  0.530  0.803  0.702  1.0
  Mo  Mo2  1  0.470  0.197  0.298  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.030  0.197  0.798  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.999  0.538  0.846  1.0
  P  P7  1  0.001  0.462  0.154  1.0
  P  P8  1  0.005  0.073  0.615  1.0
  P  P9  1  0.995  0.927  0.385  1.0
  P  P10  1  0.505  0.927  0.885  1.0
  P  P11  1  0.495  0.073  0.115  1.0
  P  P12  1  0.501  0.538  0.346  1.0
  P  P13  1  0.499  0.462  0.654  1.0
  O  O14  1  0.780  0.046  0.382  1.0
  O  O15  1  0.161  0.466  0.069  1.0
  O  O16  1  0.339  0.466  0.569  1.0
  O  O17  1  0.720  0.046  0.882  1.0
  O  O18  1  0.390  0.324  0.752  1.0
  O  O19  1  0.976  0.746  0.477  1.0
  O  O20  1  0.234  1.000  0.894  1.0
  O  O21  1  0.890  0.676  0.748  1.0
  O  O22  1  0.973  0.356  0.854  1.0
  O  O23  1  0.524  0.746  0.977  1.0
  O  O24  1  0.766  0.000  0.106  1.0
  O  O25  1  0.110  0.324  0.252  1.0
  O  O26  1  0.210  0.584  0.356  1.0
  O  O27  1  0.505  0.906  0.791  1.0
  O  O28  1  0.790  0.416  0.644  1.0
  O  O29  1  0.476  0.254  0.023  1.0
  O  O30  1  0.290  0.584  0.856  1.0
  O  O31  1  0.266  1.000  0.394  1.0
  O  O32  1  0.734  0.000  0.606  1.0
  O  O33  1  0.220  0.954  0.618  1.0
  O  O34  1  0.527  0.356  0.354  1.0
  O  O35  1  0.495  0.094  0.209  1.0
  O  O36  1  0.995  0.906  0.291  1.0
  O  O37  1  0.027  0.644  0.146  1.0
  O  O38  1  0.024  0.254  0.523  1.0
  O  O39  1  0.473  0.644  0.646  1.0
  O  O40  1  0.839  0.534  0.931  1.0
  O  O41  1  0.661  0.534  0.431  1.0
  O  O42  1  0.280  0.954  0.118  1.0
  O  O43  1  0.610  0.676  0.248  1.0
  O  O44  1  0.710  0.416  0.144  1.0
  O  O45  1  0.005  0.094  0.709  1.0
[/CIF]
.
The crystal structure described by Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second Mo site, Mo(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-61°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) 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 P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) 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 bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   8.789
_cell_length_c   15.513
_cell_angle_alpha   61.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.008
_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  0.970  0.803  0.202  1.0
  Mo  Mo1  1  0.530  0.803  0.702  1.0
  Mo  Mo2  1  0.470  0.197  0.298  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.030  0.197  0.798  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.999  0.538  0.846  1.0
  P  P7  1  0.001  0.462  0.154  1.0
  P  P8  1  0.005  0.073  0.615  1.0
  P  P9  1  0.995  0.927  0.385  1.0
  P  P10  1  0.505  0.927  0.885  1.0
  P  P11  1  0.495  0.073  0.115  1.0
  P  P12  1  0.501  0.538  0.346  1.0
  P  P13  1  0.499  0.462  0.654  1.0
  O  O14  1  0.780  0.046  0.382  1.0
  O  O15  1  0.161  0.466  0.069  1.0
  O  O16  1  0.339  0.466  0.569  1.0
  O  O17  1  0.720  0.046  0.882  1.0
  O  O18  1  0.390  0.324  0.752  1.0
  O  O19  1  0.976  0.746  0.477  1.0
  O  O20  1  0.234  1.000  0.894  1.0
  O  O21  1  0.890  0.676  0.748  1.0
  O  O22  1  0.973  0.356  0.854  1.0
  O  O23  1  0.524  0.746  0.977  1.0
  O  O24  1  0.766  0.000  0.106  1.0
  O  O25  1  0.110  0.324  0.252  1.0
  O  O26  1  0.210  0.584  0.356  1.0
  O  O27  1  0.505  0.906  0.791  1.0
  O  O28  1  0.790  0.416  0.644  1.0
  O  O29  1  0.476  0.254  0.023  1.0
  O  O30  1  0.290  0.584  0.856  1.0
  O  O31  1  0.266  1.000  0.394  1.0
  O  O32  1  0.734  0.000  0.606  1.0
  O  O33  1  0.220  0.954  0.618  1.0
  O  O34  1  0.527  0.356  0.354  1.0
  O  O35  1  0.495  0.094  0.209  1.0
  O  O36  1  0.995  0.906  0.291  1.0
  O  O37  1  0.027  0.644  0.146  1.0
  O  O38  1  0.024  0.254  0.523  1.0
  O  O39  1  0.473  0.644  0.646  1.0
  O  O40  1  0.839  0.534  0.931  1.0
  O  O41  1  0.661  0.534  0.431  1.0
  O  O42  1  0.280  0.954  0.118  1.0
  O  O43  1  0.610  0.676  0.248  1.0
  O  O44  1  0.710  0.416  0.144  1.0
  O  O45  1  0.005  0.094  0.709  1.0
[/CIF]
.