The material described by CaPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form distorted CaO7 pentagonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Ca(1)O7 pentagonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(3) 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 four equivalent Ca(1)O7 pentagonal bipyramids. 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(1)O7 pentagonal bipyramid and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one P(2) atom. is represented by the CIF file [CIF]
data_CaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.767
_cell_length_b   6.976
_cell_length_c   7.026
_cell_angle_alpha   99.696
_cell_angle_beta   99.949
_cell_angle_gamma   90.151
_symmetry_Int_Tables_number   1
_cell_volume   321.852
_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  0.425  0.313  0.260  1.0
  Ca  Ca1  1  0.575  0.687  0.740  1.0
  Ca  Ca2  1  0.848  0.178  0.662  1.0
  Ca  Ca3  1  0.152  0.822  0.338  1.0
  P  P4  1  0.388  0.197  0.717  1.0
  P  P5  1  0.612  0.803  0.283  1.0
  P  P6  1  0.945  0.299  0.209  1.0
  P  P7  1  0.055  0.701  0.791  1.0
  O  O8  1  0.351  0.288  0.922  1.0
  O  O9  1  0.649  0.712  0.078  1.0
  O  O10  1  0.492  0.344  0.620  1.0
  O  O11  1  0.508  0.656  0.380  1.0
  O  O12  1  0.182  0.126  0.587  1.0
  O  O13  1  0.818  0.874  0.413  1.0
  O  O14  1  0.529  0.023  0.728  1.0
  O  O15  1  0.471  0.977  0.272  1.0
  O  O16  1  0.836  0.292  0.998  1.0
  O  O17  1  0.164  0.708  0.002  1.0
  O  O18  1  0.091  0.477  0.274  1.0
  O  O19  1  0.909  0.523  0.726  1.0
  O  O20  1  0.080  0.117  0.207  1.0
  O  O21  1  0.920  0.883  0.793  1.0
  O  O22  1  0.790  0.295  0.346  1.0
  O  O23  1  0.210  0.705  0.654  1.0
[/CIF]
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The material described by CaPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form distorted CaO7 pentagonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Ca(1)O7 pentagonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(3) 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 four equivalent Ca(1)O7 pentagonal bipyramids. 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(1)O7 pentagonal bipyramid and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one P(2) atom. is represented by the CIF file [CIF]
data_CaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.767
_cell_length_b   6.976
_cell_length_c   7.026
_cell_angle_alpha   99.696
_cell_angle_beta   99.949
_cell_angle_gamma   90.151
_symmetry_Int_Tables_number   1
_cell_volume   321.852
_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  0.425  0.313  0.260  1.0
  Ca  Ca1  1  0.575  0.687  0.740  1.0
  Ca  Ca2  1  0.848  0.178  0.662  1.0
  Ca  Ca3  1  0.152  0.822  0.338  1.0
  P  P4  1  0.388  0.197  0.717  1.0
  P  P5  1  0.612  0.803  0.283  1.0
  P  P6  1  0.945  0.299  0.209  1.0
  P  P7  1  0.055  0.701  0.791  1.0
  O  O8  1  0.351  0.288  0.922  1.0
  O  O9  1  0.649  0.712  0.078  1.0
  O  O10  1  0.492  0.344  0.620  1.0
  O  O11  1  0.508  0.656  0.380  1.0
  O  O12  1  0.182  0.126  0.587  1.0
  O  O13  1  0.818  0.874  0.413  1.0
  O  O14  1  0.529  0.023  0.728  1.0
  O  O15  1  0.471  0.977  0.272  1.0
  O  O16  1  0.836  0.292  0.998  1.0
  O  O17  1  0.164  0.708  0.002  1.0
  O  O18  1  0.091  0.477  0.274  1.0
  O  O19  1  0.909  0.523  0.726  1.0
  O  O20  1  0.080  0.117  0.207  1.0
  O  O21  1  0.920  0.883  0.793  1.0
  O  O22  1  0.790  0.295  0.346  1.0
  O  O23  1  0.210  0.705  0.654  1.0
[/CIF]
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