The material structure described by Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. There are three 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(3), and three equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom to form distorted edge-sharing OCa3P tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_Ca5P3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.475
_cell_length_b   9.475
_cell_length_c   6.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   539.581
_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  0.500  1.0
  Ca  Ca1  1  0.333  0.667  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.500  1.0
  Ca  Ca3  1  0.667  0.333  1.000  1.0
  Ca  Ca4  1  0.996  0.243  0.750  1.0
  Ca  Ca5  1  0.757  0.752  0.750  1.0
  Ca  Ca6  1  0.248  0.004  0.750  1.0
  Ca  Ca7  1  0.004  0.757  0.250  1.0
  Ca  Ca8  1  0.243  0.248  0.250  1.0
  Ca  Ca9  1  0.752  0.996  0.250  1.0
  P  P10  1  0.369  0.398  0.750  1.0
  P  P11  1  0.602  0.972  0.750  1.0
  P  P12  1  0.028  0.631  0.750  1.0
  P  P13  1  0.631  0.602  0.250  1.0
  P  P14  1  0.398  0.028  0.250  1.0
  P  P15  1  0.972  0.369  0.250  1.0
  O  O16  1  0.485  0.327  0.750  1.0
  O  O17  1  0.673  0.159  0.750  1.0
  O  O18  1  0.841  0.515  0.750  1.0
  O  O19  1  0.515  0.673  0.250  1.0
  O  O20  1  0.327  0.841  0.250  1.0
  O  O21  1  0.159  0.485  0.250  1.0
  O  O22  1  0.257  0.340  0.570  1.0
  O  O23  1  0.660  0.917  0.570  1.0
  O  O24  1  0.083  0.743  0.570  1.0
  O  O25  1  0.743  0.660  0.070  1.0
  O  O26  1  0.340  0.083  0.070  1.0
  O  O27  1  0.917  0.257  0.070  1.0
  O  O28  1  0.743  0.659  0.430  1.0
  O  O29  1  0.341  0.084  0.430  1.0
  O  O30  1  0.916  0.257  0.430  1.0
  O  O31  1  0.257  0.341  0.930  1.0
  O  O32  1  0.659  0.916  0.930  1.0
  O  O33  1  0.084  0.743  0.930  1.0
  O  O34  1  0.467  0.588  0.750  1.0
  O  O35  1  0.412  0.879  0.750  1.0
  O  O36  1  0.121  0.533  0.750  1.0
  O  O37  1  0.533  0.412  0.250  1.0
  O  O38  1  0.588  0.121  0.250  1.0
  O  O39  1  0.879  0.467  0.250  1.0
  F  F40  1  0.000  0.000  0.767  1.0
  F  F41  1  0.000  0.000  0.267  1.0
[/CIF]
.
The material structure described by Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. There are three 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(3), and three equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom to form distorted edge-sharing OCa3P tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_Ca5P3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.475
_cell_length_b   9.475
_cell_length_c   6.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   539.581
_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  0.500  1.0
  Ca  Ca1  1  0.333  0.667  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.500  1.0
  Ca  Ca3  1  0.667  0.333  1.000  1.0
  Ca  Ca4  1  0.996  0.243  0.750  1.0
  Ca  Ca5  1  0.757  0.752  0.750  1.0
  Ca  Ca6  1  0.248  0.004  0.750  1.0
  Ca  Ca7  1  0.004  0.757  0.250  1.0
  Ca  Ca8  1  0.243  0.248  0.250  1.0
  Ca  Ca9  1  0.752  0.996  0.250  1.0
  P  P10  1  0.369  0.398  0.750  1.0
  P  P11  1  0.602  0.972  0.750  1.0
  P  P12  1  0.028  0.631  0.750  1.0
  P  P13  1  0.631  0.602  0.250  1.0
  P  P14  1  0.398  0.028  0.250  1.0
  P  P15  1  0.972  0.369  0.250  1.0
  O  O16  1  0.485  0.327  0.750  1.0
  O  O17  1  0.673  0.159  0.750  1.0
  O  O18  1  0.841  0.515  0.750  1.0
  O  O19  1  0.515  0.673  0.250  1.0
  O  O20  1  0.327  0.841  0.250  1.0
  O  O21  1  0.159  0.485  0.250  1.0
  O  O22  1  0.257  0.340  0.570  1.0
  O  O23  1  0.660  0.917  0.570  1.0
  O  O24  1  0.083  0.743  0.570  1.0
  O  O25  1  0.743  0.660  0.070  1.0
  O  O26  1  0.340  0.083  0.070  1.0
  O  O27  1  0.917  0.257  0.070  1.0
  O  O28  1  0.743  0.659  0.430  1.0
  O  O29  1  0.341  0.084  0.430  1.0
  O  O30  1  0.916  0.257  0.430  1.0
  O  O31  1  0.257  0.341  0.930  1.0
  O  O32  1  0.659  0.916  0.930  1.0
  O  O33  1  0.084  0.743  0.930  1.0
  O  O34  1  0.467  0.588  0.750  1.0
  O  O35  1  0.412  0.879  0.750  1.0
  O  O36  1  0.121  0.533  0.750  1.0
  O  O37  1  0.533  0.412  0.250  1.0
  O  O38  1  0.588  0.121  0.250  1.0
  O  O39  1  0.879  0.467  0.250  1.0
  F  F40  1  0.000  0.000  0.767  1.0
  F  F41  1  0.000  0.000  0.267  1.0
[/CIF]
.