The crystal structure described by CaPO4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. 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(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   6.569
_cell_length_c   8.205
_cell_angle_alpha   53.617
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.037
_cell_formula_units_Z   4
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  0.343  0.822  0.279  1.0
  Ca  Ca1  1  0.657  0.178  0.721  1.0
  Ca  Ca2  1  0.843  0.178  0.221  1.0
  Ca  Ca3  1  0.157  0.822  0.779  1.0
  P  P4  1  0.838  0.693  0.196  1.0
  P  P5  1  0.162  0.307  0.804  1.0
  P  P6  1  0.338  0.307  0.304  1.0
  P  P7  1  0.662  0.693  0.696  1.0
  O  O8  1  0.788  0.418  0.375  1.0
  O  O9  1  0.212  0.582  0.625  1.0
  O  O10  1  0.288  0.582  0.125  1.0
  O  O11  1  0.712  0.418  0.875  1.0
  O  O12  1  0.995  0.804  0.255  1.0
  O  O13  1  0.005  0.196  0.745  1.0
  O  O14  1  0.495  0.196  0.245  1.0
  O  O15  1  0.505  0.804  0.755  1.0
  O  O16  1  0.664  0.874  0.117  1.0
  O  O17  1  0.336  0.126  0.883  1.0
  O  O18  1  0.164  0.126  0.383  1.0
  O  O19  1  0.836  0.874  0.617  1.0
  O  O20  1  0.903  0.673  0.024  1.0
  O  O21  1  0.097  0.327  0.976  1.0
  O  O22  1  0.403  0.327  0.476  1.0
  O  O23  1  0.597  0.673  0.524  1.0
[/CIF]
.
The crystal structure described by CaPO4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. 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(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   6.569
_cell_length_c   8.205
_cell_angle_alpha   53.617
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.037
_cell_formula_units_Z   4
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  0.343  0.822  0.279  1.0
  Ca  Ca1  1  0.657  0.178  0.721  1.0
  Ca  Ca2  1  0.843  0.178  0.221  1.0
  Ca  Ca3  1  0.157  0.822  0.779  1.0
  P  P4  1  0.838  0.693  0.196  1.0
  P  P5  1  0.162  0.307  0.804  1.0
  P  P6  1  0.338  0.307  0.304  1.0
  P  P7  1  0.662  0.693  0.696  1.0
  O  O8  1  0.788  0.418  0.375  1.0
  O  O9  1  0.212  0.582  0.625  1.0
  O  O10  1  0.288  0.582  0.125  1.0
  O  O11  1  0.712  0.418  0.875  1.0
  O  O12  1  0.995  0.804  0.255  1.0
  O  O13  1  0.005  0.196  0.745  1.0
  O  O14  1  0.495  0.196  0.245  1.0
  O  O15  1  0.505  0.804  0.755  1.0
  O  O16  1  0.664  0.874  0.117  1.0
  O  O17  1  0.336  0.126  0.883  1.0
  O  O18  1  0.164  0.126  0.383  1.0
  O  O19  1  0.836  0.874  0.617  1.0
  O  O20  1  0.903  0.673  0.024  1.0
  O  O21  1  0.097  0.327  0.976  1.0
  O  O22  1  0.403  0.327  0.476  1.0
  O  O23  1  0.597  0.673  0.524  1.0
[/CIF]
.