The material structure described by Ca3Cu3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(2)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one P(1) atom. In the second O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), one Cu(2), and one P(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cu(1), and one P(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(2), and one P(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Cu(1), and one P(1) atom. In the seventh O site, O(2) is bonded to one Ca(1), one Ca(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OCa2CuP tetrahedra. In the eighth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Cu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   8.902
_cell_length_c   16.565
_cell_angle_alpha   61.828
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.235
_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  0.465  0.196  0.265  1.0
  Ca  Ca1  1  0.965  0.804  0.235  1.0
  Ca  Ca2  1  0.535  0.804  0.735  1.0
  Ca  Ca3  1  0.035  0.196  0.765  1.0
  Ca  Ca4  1  0.000  0.500  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.470  0.705  0.120  1.0
  Cu  Cu7  1  0.970  0.295  0.380  1.0
  Cu  Cu8  1  0.530  0.295  0.880  1.0
  Cu  Cu9  1  0.030  0.705  0.620  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  P  P12  1  0.017  0.536  0.840  1.0
  P  P13  1  0.517  0.464  0.660  1.0
  P  P14  1  0.983  0.464  0.160  1.0
  P  P15  1  0.483  0.536  0.340  1.0
  P  P16  1  0.989  0.063  0.594  1.0
  P  P17  1  0.489  0.937  0.906  1.0
  P  P18  1  0.011  0.937  0.406  1.0
  P  P19  1  0.511  0.063  0.094  1.0
  O  O20  1  0.966  0.677  0.739  1.0
  O  O21  1  0.466  0.323  0.761  1.0
  O  O22  1  0.034  0.323  0.261  1.0
  O  O23  1  0.534  0.677  0.239  1.0
  O  O24  1  0.171  0.532  0.357  1.0
  O  O25  1  0.671  0.468  0.143  1.0
  O  O26  1  0.829  0.468  0.643  1.0
  O  O27  1  0.329  0.532  0.857  1.0
  O  O28  1  0.927  0.361  0.852  1.0
  O  O29  1  0.427  0.639  0.648  1.0
  O  O30  1  0.073  0.639  0.148  1.0
  O  O31  1  0.573  0.361  0.352  1.0
  O  O32  1  0.858  0.593  0.899  1.0
  O  O33  1  0.358  0.407  0.601  1.0
  O  O34  1  0.142  0.407  0.101  1.0
  O  O35  1  0.642  0.593  0.399  1.0
  O  O36  1  0.808  0.928  0.582  1.0
  O  O37  1  0.308  0.072  0.918  1.0
  O  O38  1  0.192  0.072  0.418  1.0
  O  O39  1  0.692  0.928  0.082  1.0
  O  O40  1  0.600  0.065  0.180  1.0
  O  O41  1  0.100  0.935  0.320  1.0
  O  O42  1  0.400  0.935  0.820  1.0
  O  O43  1  0.900  0.065  0.680  1.0
  O  O44  1  0.942  0.235  0.509  1.0
  O  O45  1  0.442  0.765  0.991  1.0
  O  O46  1  0.058  0.765  0.491  1.0
  O  O47  1  0.558  0.235  0.009  1.0
  O  O48  1  0.212  0.003  0.100  1.0
  O  O49  1  0.712  0.997  0.400  1.0
  O  O50  1  0.788  0.997  0.900  1.0
  O  O51  1  0.288  0.003  0.600  1.0
[/CIF]
.
The material structure described by Ca3Cu3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(2)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one P(1) atom. In the second O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), one Cu(2), and one P(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cu(1), and one P(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cu(2), and one P(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Cu(1), and one P(1) atom. In the seventh O site, O(2) is bonded to one Ca(1), one Ca(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OCa2CuP tetrahedra. In the eighth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Cu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   8.902
_cell_length_c   16.565
_cell_angle_alpha   61.828
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   635.235
_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  0.465  0.196  0.265  1.0
  Ca  Ca1  1  0.965  0.804  0.235  1.0
  Ca  Ca2  1  0.535  0.804  0.735  1.0
  Ca  Ca3  1  0.035  0.196  0.765  1.0
  Ca  Ca4  1  0.000  0.500  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.470  0.705  0.120  1.0
  Cu  Cu7  1  0.970  0.295  0.380  1.0
  Cu  Cu8  1  0.530  0.295  0.880  1.0
  Cu  Cu9  1  0.030  0.705  0.620  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  P  P12  1  0.017  0.536  0.840  1.0
  P  P13  1  0.517  0.464  0.660  1.0
  P  P14  1  0.983  0.464  0.160  1.0
  P  P15  1  0.483  0.536  0.340  1.0
  P  P16  1  0.989  0.063  0.594  1.0
  P  P17  1  0.489  0.937  0.906  1.0
  P  P18  1  0.011  0.937  0.406  1.0
  P  P19  1  0.511  0.063  0.094  1.0
  O  O20  1  0.966  0.677  0.739  1.0
  O  O21  1  0.466  0.323  0.761  1.0
  O  O22  1  0.034  0.323  0.261  1.0
  O  O23  1  0.534  0.677  0.239  1.0
  O  O24  1  0.171  0.532  0.357  1.0
  O  O25  1  0.671  0.468  0.143  1.0
  O  O26  1  0.829  0.468  0.643  1.0
  O  O27  1  0.329  0.532  0.857  1.0
  O  O28  1  0.927  0.361  0.852  1.0
  O  O29  1  0.427  0.639  0.648  1.0
  O  O30  1  0.073  0.639  0.148  1.0
  O  O31  1  0.573  0.361  0.352  1.0
  O  O32  1  0.858  0.593  0.899  1.0
  O  O33  1  0.358  0.407  0.601  1.0
  O  O34  1  0.142  0.407  0.101  1.0
  O  O35  1  0.642  0.593  0.399  1.0
  O  O36  1  0.808  0.928  0.582  1.0
  O  O37  1  0.308  0.072  0.918  1.0
  O  O38  1  0.192  0.072  0.418  1.0
  O  O39  1  0.692  0.928  0.082  1.0
  O  O40  1  0.600  0.065  0.180  1.0
  O  O41  1  0.100  0.935  0.320  1.0
  O  O42  1  0.400  0.935  0.820  1.0
  O  O43  1  0.900  0.065  0.680  1.0
  O  O44  1  0.942  0.235  0.509  1.0
  O  O45  1  0.442  0.765  0.991  1.0
  O  O46  1  0.058  0.765  0.491  1.0
  O  O47  1  0.558  0.235  0.009  1.0
  O  O48  1  0.212  0.003  0.100  1.0
  O  O49  1  0.712  0.997  0.400  1.0
  O  O50  1  0.788  0.997  0.900  1.0
  O  O51  1  0.288  0.003  0.600  1.0
[/CIF]
.