The compound described by CaMo3P3O13 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Mo(3)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O5 square pyramids, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. 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, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  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 55°. 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, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  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 60°. 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 Ca(1)O7 pentagonal bipyramids, 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 55°. 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, corners with three equivalent Mo(2)O5 square pyramids, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. 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,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-54°. 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, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  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 50°. 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 3-coordinate geometry to one Ca(1), 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 trigonal planar geometry to one Ca(1), 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 bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted single-bond geometry to one Ca(1), one Mo(1), and one P(3) atom. is represented by the CIF card [CIF]
data_CaMo3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   7.840
_cell_length_c   10.720
_cell_angle_alpha   80.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.547
_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
  Ca  Ca0  1  0.750  0.352  0.194  1.0
  Ca  Ca1  1  0.250  0.648  0.806  1.0
  Mo  Mo2  1  0.250  0.639  0.205  1.0
  Mo  Mo3  1  0.750  0.361  0.795  1.0
  Mo  Mo4  1  0.250  0.229  0.442  1.0
  Mo  Mo5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.750  0.771  0.558  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.787  0.493  1.0
  P  P9  1  0.750  0.213  0.507  1.0
  P  P10  1  0.250  0.263  0.767  1.0
  P  P11  1  0.750  0.737  0.233  1.0
  P  P12  1  0.750  0.683  0.889  1.0
  P  P13  1  0.250  0.317  0.111  1.0
  O  O14  1  0.750  0.647  0.748  1.0
  O  O15  1  0.569  0.248  0.414  1.0
  O  O16  1  0.250  0.200  0.640  1.0
  O  O17  1  0.553  0.781  0.905  1.0
  O  O18  1  0.750  0.344  0.599  1.0
  O  O19  1  0.750  0.119  0.903  1.0
  O  O20  1  0.250  0.656  0.401  1.0
  O  O21  1  0.053  0.219  0.095  1.0
  O  O22  1  0.250  0.972  0.416  1.0
  O  O23  1  0.750  0.028  0.584  1.0
  O  O24  1  0.071  0.380  0.787  1.0
  O  O25  1  0.250  0.881  0.097  1.0
  O  O26  1  0.571  0.620  0.213  1.0
  O  O27  1  0.750  0.497  0.966  1.0
  O  O28  1  0.750  0.800  0.360  1.0
  O  O29  1  0.447  0.219  0.095  1.0
  O  O30  1  0.931  0.248  0.414  1.0
  O  O31  1  0.431  0.752  0.586  1.0
  O  O32  1  0.429  0.380  0.787  1.0
  O  O33  1  0.250  0.353  0.252  1.0
  O  O34  1  0.750  0.905  0.128  1.0
  O  O35  1  0.250  0.095  0.872  1.0
  O  O36  1  0.929  0.620  0.213  1.0
  O  O37  1  0.947  0.781  0.905  1.0
  O  O38  1  0.069  0.752  0.586  1.0
  O  O39  1  0.250  0.503  0.034  1.0
[/CIF]
.
The compound described by CaMo3P3O13 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Mo(3)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O5 square pyramids, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. 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, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  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 55°. 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, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  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 60°. 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 Ca(1)O7 pentagonal bipyramids, 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 55°. 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, corners with three equivalent Mo(2)O5 square pyramids, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. 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,  a cornercorner with one Mo(2)O5 square pyramid, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-54°. 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, corners with three equivalent Ca(1)O7 pentagonal bipyramids,  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 50°. 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 3-coordinate geometry to one Ca(1), 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 trigonal planar geometry to one Ca(1), 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 bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted single-bond geometry to one Ca(1), one Mo(1), and one P(3) atom. is represented by the CIF card [CIF]
data_CaMo3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   7.840
_cell_length_c   10.720
_cell_angle_alpha   80.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.547
_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
  Ca  Ca0  1  0.750  0.352  0.194  1.0
  Ca  Ca1  1  0.250  0.648  0.806  1.0
  Mo  Mo2  1  0.250  0.639  0.205  1.0
  Mo  Mo3  1  0.750  0.361  0.795  1.0
  Mo  Mo4  1  0.250  0.229  0.442  1.0
  Mo  Mo5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.750  0.771  0.558  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.787  0.493  1.0
  P  P9  1  0.750  0.213  0.507  1.0
  P  P10  1  0.250  0.263  0.767  1.0
  P  P11  1  0.750  0.737  0.233  1.0
  P  P12  1  0.750  0.683  0.889  1.0
  P  P13  1  0.250  0.317  0.111  1.0
  O  O14  1  0.750  0.647  0.748  1.0
  O  O15  1  0.569  0.248  0.414  1.0
  O  O16  1  0.250  0.200  0.640  1.0
  O  O17  1  0.553  0.781  0.905  1.0
  O  O18  1  0.750  0.344  0.599  1.0
  O  O19  1  0.750  0.119  0.903  1.0
  O  O20  1  0.250  0.656  0.401  1.0
  O  O21  1  0.053  0.219  0.095  1.0
  O  O22  1  0.250  0.972  0.416  1.0
  O  O23  1  0.750  0.028  0.584  1.0
  O  O24  1  0.071  0.380  0.787  1.0
  O  O25  1  0.250  0.881  0.097  1.0
  O  O26  1  0.571  0.620  0.213  1.0
  O  O27  1  0.750  0.497  0.966  1.0
  O  O28  1  0.750  0.800  0.360  1.0
  O  O29  1  0.447  0.219  0.095  1.0
  O  O30  1  0.931  0.248  0.414  1.0
  O  O31  1  0.431  0.752  0.586  1.0
  O  O32  1  0.429  0.380  0.787  1.0
  O  O33  1  0.250  0.353  0.252  1.0
  O  O34  1  0.750  0.905  0.128  1.0
  O  O35  1  0.250  0.095  0.872  1.0
  O  O36  1  0.929  0.620  0.213  1.0
  O  O37  1  0.947  0.781  0.905  1.0
  O  O38  1  0.069  0.752  0.586  1.0
  O  O39  1  0.250  0.503  0.034  1.0
[/CIF]
.