The material structure described by Ca5(PO4)3 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent Ca(2)O6 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ca(2)O6 pentagonal pyramids and  an edgeedge with one Ca(2)O6 pentagonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one P(1) atom to form distorted edge-sharing OCa3P tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ca5(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.547
_cell_length_b   9.547
_cell_length_c   6.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.843
_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  0.667  0.333  0.501  1.0
  Ca  Ca1  1  0.333  0.667  0.001  1.0
  Ca  Ca2  1  0.333  0.667  0.499  1.0
  Ca  Ca3  1  0.667  0.333  0.999  1.0
  Ca  Ca4  1  0.749  0.753  0.250  1.0
  Ca  Ca5  1  0.004  0.251  0.250  1.0
  Ca  Ca6  1  0.247  0.996  0.250  1.0
  Ca  Ca7  1  0.251  0.247  0.750  1.0
  Ca  Ca8  1  0.996  0.749  0.750  1.0
  Ca  Ca9  1  0.753  0.004  0.750  1.0
  P  P10  1  0.970  0.601  0.250  1.0
  P  P11  1  0.631  0.030  0.250  1.0
  P  P12  1  0.399  0.369  0.250  1.0
  P  P13  1  0.030  0.399  0.750  1.0
  P  P14  1  0.369  0.970  0.750  1.0
  P  P15  1  0.601  0.631  0.750  1.0
  O  O16  1  0.156  0.671  0.250  1.0
  O  O17  1  0.515  0.844  0.250  1.0
  O  O18  1  0.329  0.485  0.250  1.0
  O  O19  1  0.844  0.329  0.750  1.0
  O  O20  1  0.485  0.156  0.750  1.0
  O  O21  1  0.671  0.515  0.750  1.0
  O  O22  1  0.878  0.412  0.250  1.0
  O  O23  1  0.534  0.122  0.250  1.0
  O  O24  1  0.588  0.466  0.250  1.0
  O  O25  1  0.122  0.588  0.750  1.0
  O  O26  1  0.466  0.878  0.750  1.0
  O  O27  1  0.412  0.534  0.750  1.0
  O  O28  1  0.914  0.657  0.431  1.0
  O  O29  1  0.743  0.086  0.431  1.0
  O  O30  1  0.343  0.257  0.431  1.0
  O  O31  1  0.086  0.343  0.931  1.0
  O  O32  1  0.257  0.914  0.931  1.0
  O  O33  1  0.657  0.743  0.931  1.0
  O  O34  1  0.086  0.343  0.569  1.0
  O  O35  1  0.257  0.914  0.569  1.0
  O  O36  1  0.657  0.743  0.569  1.0
  O  O37  1  0.914  0.657  0.069  1.0
  O  O38  1  0.743  0.086  0.069  1.0
  O  O39  1  0.343  0.257  0.069  1.0
[/CIF]
.
The material structure described by Ca5(PO4)3 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent Ca(2)O6 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ca(2)O6 pentagonal pyramids and  an edgeedge with one Ca(2)O6 pentagonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one P(1) atom to form distorted edge-sharing OCa3P tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ca5(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.547
_cell_length_b   9.547
_cell_length_c   6.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.843
_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  0.667  0.333  0.501  1.0
  Ca  Ca1  1  0.333  0.667  0.001  1.0
  Ca  Ca2  1  0.333  0.667  0.499  1.0
  Ca  Ca3  1  0.667  0.333  0.999  1.0
  Ca  Ca4  1  0.749  0.753  0.250  1.0
  Ca  Ca5  1  0.004  0.251  0.250  1.0
  Ca  Ca6  1  0.247  0.996  0.250  1.0
  Ca  Ca7  1  0.251  0.247  0.750  1.0
  Ca  Ca8  1  0.996  0.749  0.750  1.0
  Ca  Ca9  1  0.753  0.004  0.750  1.0
  P  P10  1  0.970  0.601  0.250  1.0
  P  P11  1  0.631  0.030  0.250  1.0
  P  P12  1  0.399  0.369  0.250  1.0
  P  P13  1  0.030  0.399  0.750  1.0
  P  P14  1  0.369  0.970  0.750  1.0
  P  P15  1  0.601  0.631  0.750  1.0
  O  O16  1  0.156  0.671  0.250  1.0
  O  O17  1  0.515  0.844  0.250  1.0
  O  O18  1  0.329  0.485  0.250  1.0
  O  O19  1  0.844  0.329  0.750  1.0
  O  O20  1  0.485  0.156  0.750  1.0
  O  O21  1  0.671  0.515  0.750  1.0
  O  O22  1  0.878  0.412  0.250  1.0
  O  O23  1  0.534  0.122  0.250  1.0
  O  O24  1  0.588  0.466  0.250  1.0
  O  O25  1  0.122  0.588  0.750  1.0
  O  O26  1  0.466  0.878  0.750  1.0
  O  O27  1  0.412  0.534  0.750  1.0
  O  O28  1  0.914  0.657  0.431  1.0
  O  O29  1  0.743  0.086  0.431  1.0
  O  O30  1  0.343  0.257  0.431  1.0
  O  O31  1  0.086  0.343  0.931  1.0
  O  O32  1  0.257  0.914  0.931  1.0
  O  O33  1  0.657  0.743  0.931  1.0
  O  O34  1  0.086  0.343  0.569  1.0
  O  O35  1  0.257  0.914  0.569  1.0
  O  O36  1  0.657  0.743  0.569  1.0
  O  O37  1  0.914  0.657  0.069  1.0
  O  O38  1  0.743  0.086  0.069  1.0
  O  O39  1  0.343  0.257  0.069  1.0
[/CIF]
.