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 in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. 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 1-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 Crystallographic Information File (CIF) [CIF]
data_Ca5P3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.362
_cell_length_b   9.362
_cell_length_c   6.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   522.108
_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  0.500  1.0
  Ca  Ca3  1  0.667  0.333  1.000  1.0
  Ca  Ca4  1  0.993  0.242  0.751  1.0
  Ca  Ca5  1  0.758  0.751  0.751  1.0
  Ca  Ca6  1  0.249  0.007  0.751  1.0
  Ca  Ca7  1  0.007  0.758  0.251  1.0
  Ca  Ca8  1  0.242  0.249  0.251  1.0
  Ca  Ca9  1  0.751  0.993  0.251  1.0
  P  P10  1  0.368  0.399  0.751  1.0
  P  P11  1  0.601  0.970  0.751  1.0
  P  P12  1  0.030  0.632  0.751  1.0
  P  P13  1  0.632  0.601  0.251  1.0
  P  P14  1  0.399  0.030  0.251  1.0
  P  P15  1  0.970  0.368  0.251  1.0
  O  O16  1  0.484  0.327  0.751  1.0
  O  O17  1  0.673  0.157  0.751  1.0
  O  O18  1  0.843  0.516  0.751  1.0
  O  O19  1  0.516  0.673  0.251  1.0
  O  O20  1  0.327  0.843  0.251  1.0
  O  O21  1  0.157  0.484  0.251  1.0
  O  O22  1  0.256  0.341  0.571  1.0
  O  O23  1  0.659  0.915  0.571  1.0
  O  O24  1  0.085  0.744  0.571  1.0
  O  O25  1  0.744  0.659  0.071  1.0
  O  O26  1  0.341  0.085  0.071  1.0
  O  O27  1  0.915  0.256  0.071  1.0
  O  O28  1  0.743  0.657  0.431  1.0
  O  O29  1  0.343  0.086  0.431  1.0
  O  O30  1  0.914  0.257  0.431  1.0
  O  O31  1  0.257  0.343  0.931  1.0
  O  O32  1  0.657  0.914  0.931  1.0
  O  O33  1  0.086  0.743  0.931  1.0
  O  O34  1  0.467  0.589  0.750  1.0
  O  O35  1  0.411  0.878  0.750  1.0
  O  O36  1  0.122  0.533  0.750  1.0
  O  O37  1  0.533  0.411  0.250  1.0
  O  O38  1  0.589  0.122  0.250  1.0
  O  O39  1  0.878  0.467  0.250  1.0
  F  F40  1  0.000  0.000  0.756  1.0
  F  F41  1  0.000  0.000  0.256  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 in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. 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 1-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 Crystallographic Information File (CIF) [CIF]
data_Ca5P3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.362
_cell_length_b   9.362
_cell_length_c   6.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   522.108
_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  0.500  1.0
  Ca  Ca3  1  0.667  0.333  1.000  1.0
  Ca  Ca4  1  0.993  0.242  0.751  1.0
  Ca  Ca5  1  0.758  0.751  0.751  1.0
  Ca  Ca6  1  0.249  0.007  0.751  1.0
  Ca  Ca7  1  0.007  0.758  0.251  1.0
  Ca  Ca8  1  0.242  0.249  0.251  1.0
  Ca  Ca9  1  0.751  0.993  0.251  1.0
  P  P10  1  0.368  0.399  0.751  1.0
  P  P11  1  0.601  0.970  0.751  1.0
  P  P12  1  0.030  0.632  0.751  1.0
  P  P13  1  0.632  0.601  0.251  1.0
  P  P14  1  0.399  0.030  0.251  1.0
  P  P15  1  0.970  0.368  0.251  1.0
  O  O16  1  0.484  0.327  0.751  1.0
  O  O17  1  0.673  0.157  0.751  1.0
  O  O18  1  0.843  0.516  0.751  1.0
  O  O19  1  0.516  0.673  0.251  1.0
  O  O20  1  0.327  0.843  0.251  1.0
  O  O21  1  0.157  0.484  0.251  1.0
  O  O22  1  0.256  0.341  0.571  1.0
  O  O23  1  0.659  0.915  0.571  1.0
  O  O24  1  0.085  0.744  0.571  1.0
  O  O25  1  0.744  0.659  0.071  1.0
  O  O26  1  0.341  0.085  0.071  1.0
  O  O27  1  0.915  0.256  0.071  1.0
  O  O28  1  0.743  0.657  0.431  1.0
  O  O29  1  0.343  0.086  0.431  1.0
  O  O30  1  0.914  0.257  0.431  1.0
  O  O31  1  0.257  0.343  0.931  1.0
  O  O32  1  0.657  0.914  0.931  1.0
  O  O33  1  0.086  0.743  0.931  1.0
  O  O34  1  0.467  0.589  0.750  1.0
  O  O35  1  0.411  0.878  0.750  1.0
  O  O36  1  0.122  0.533  0.750  1.0
  O  O37  1  0.533  0.411  0.250  1.0
  O  O38  1  0.589  0.122  0.250  1.0
  O  O39  1  0.878  0.467  0.250  1.0
  F  F40  1  0.000  0.000  0.756  1.0
  F  F41  1  0.000  0.000  0.256  1.0
[/CIF]
.