The material described by CaMg5CP3HO16 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(2), one O(5), one O(7), and two equivalent O(6) atoms. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(16), and one O(5) atom to form MgO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Mg(3)O6 octahedra, and  an edgeedge with one Mg(5)O5 trigonal bipyramid. In the second Mg site, Mg(2) is bonded to one O(12), one O(13), one O(4), one O(7), and two equivalent O(9) atoms to form distorted MgO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(5)O5 trigonal bipyramid,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra, and  an edgeedge with one Mg(4)O6 pentagonal pyramid. In the third Mg site, Mg(3) is bonded to one O(1), one O(11), one O(2), one O(5), and two equivalent O(3) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(4)O6 pentagonal pyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and  an edgeedge with one Mg(3)O6 octahedra. In the fourth Mg site, Mg(4) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted MgO6 pentagonal pyramids that share  a cornercorner with one Mg(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(5)O5 trigonal bipyramid,  an edgeedge with one Mg(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fifth Mg site, Mg(5) is bonded to one O(13), one O(16), one O(8), and two equivalent O(15) atoms to form MgO5 trigonal bipyramids that share  a cornercorner with one Mg(2)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and  an edgeedge with one Mg(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. C(1) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(9) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with three equivalent Mg(3)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and  a cornercorner with one Mg(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(11), one O(15), one O(16), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(2)O6 octahedra,  a cornercorner with one Mg(3)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and corners with three equivalent Mg(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-57°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and  an edgeedge with one Mg(4)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-53°. H(1) is bonded in a single-bond geometry to one O(13) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(3), one Mg(4), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), one Mg(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(2), one Mg(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mg(4), one Mg(5), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Mg(2) and one C(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Mg(1), one Mg(2), one Mg(5), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(4), and one C(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Mg(5) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(5), and one P(2) atom. is represented by the CIF card [CIF]
data_CaMg5P3HCO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.386
_cell_length_b   8.774
_cell_length_c   10.933
_cell_angle_alpha   94.934
_cell_angle_beta   100.995
_cell_angle_gamma   93.156
_symmetry_Int_Tables_number   1
_cell_volume   597.462
_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  0.122  0.318  0.562  1.0
  Ca  Ca1  1  0.878  0.682  0.438  1.0
  Mg  Mg2  1  0.091  0.819  0.170  1.0
  Mg  Mg3  1  0.909  0.181  0.830  1.0
  Mg  Mg4  1  0.326  0.527  0.114  1.0
  Mg  Mg5  1  0.674  0.473  0.886  1.0
  Mg  Mg6  1  0.311  0.036  0.400  1.0
  Mg  Mg7  1  0.689  0.964  0.600  1.0
  Mg  Mg8  1  0.587  0.352  0.317  1.0
  Mg  Mg9  1  0.413  0.648  0.683  1.0
  Mg  Mg10  1  0.675  0.136  0.048  1.0
  Mg  Mg11  1  0.325  0.864  0.952  1.0
  P  P12  1  0.800  0.033  0.330  1.0
  P  P13  1  0.200  0.967  0.670  1.0
  P  P14  1  0.215  0.157  0.109  1.0
  P  P15  1  0.785  0.843  0.891  1.0
  P  P16  1  0.369  0.669  0.425  1.0
  P  P17  1  0.631  0.331  0.575  1.0
  H  H18  1  0.509  0.788  0.164  1.0
  H  H19  1  0.491  0.212  0.836  1.0
  C  C20  1  0.153  0.482  0.836  1.0
  C  C21  1  0.847  0.518  0.164  1.0
  O  O22  1  0.009  0.111  0.412  1.0
  O  O23  1  0.991  0.889  0.588  1.0
  O  O24  1  0.439  0.267  0.465  1.0
  O  O25  1  0.561  0.733  0.535  1.0
  O  O26  1  0.367  0.003  0.588  1.0
  O  O27  1  0.633  0.997  0.412  1.0
  O  O28  1  0.325  0.315  0.171  1.0
  O  O29  1  0.675  0.685  0.829  1.0
  O  O30  1  0.239  0.796  0.363  1.0
  O  O31  1  0.761  0.204  0.637  1.0
  O  O32  1  0.219  0.579  0.496  1.0
  O  O33  1  0.781  0.421  0.504  1.0
  O  O34  1  0.463  0.572  0.328  1.0
  O  O35  1  0.537  0.428  0.672  1.0
  O  O36  1  0.704  0.150  0.238  1.0
  O  O37  1  0.296  0.850  0.762  1.0
  O  O38  1  0.676  0.493  0.078  1.0
  O  O39  1  0.324  0.507  0.922  1.0
  O  O40  1  0.162  0.123  0.739  1.0
  O  O41  1  0.838  0.877  0.261  1.0
  O  O42  1  0.207  0.047  0.211  1.0
  O  O43  1  0.793  0.953  0.789  1.0
  O  O44  1  0.020  0.582  0.138  1.0
  O  O45  1  0.980  0.418  0.862  1.0
  O  O46  1  0.369  0.755  0.112  1.0
  O  O47  1  0.631  0.245  0.888  1.0
  O  O48  1  0.157  0.519  0.725  1.0
  O  O49  1  0.843  0.481  0.275  1.0
  O  O50  1  0.349  0.090  0.016  1.0
  O  O51  1  0.651  0.910  0.984  1.0
  O  O52  1  0.988  0.176  0.033  1.0
  O  O53  1  0.012  0.824  0.967  1.0
[/CIF]
.
The material described by CaMg5CP3HO16 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(2), one O(5), one O(7), and two equivalent O(6) atoms. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(16), and one O(5) atom to form MgO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Mg(3)O6 octahedra, and  an edgeedge with one Mg(5)O5 trigonal bipyramid. In the second Mg site, Mg(2) is bonded to one O(12), one O(13), one O(4), one O(7), and two equivalent O(9) atoms to form distorted MgO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(5)O5 trigonal bipyramid,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra, and  an edgeedge with one Mg(4)O6 pentagonal pyramid. In the third Mg site, Mg(3) is bonded to one O(1), one O(11), one O(2), one O(5), and two equivalent O(3) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(4)O6 pentagonal pyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and  an edgeedge with one Mg(3)O6 octahedra. In the fourth Mg site, Mg(4) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted MgO6 pentagonal pyramids that share  a cornercorner with one Mg(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(5)O5 trigonal bipyramid,  an edgeedge with one Mg(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fifth Mg site, Mg(5) is bonded to one O(13), one O(16), one O(8), and two equivalent O(15) atoms to form MgO5 trigonal bipyramids that share  a cornercorner with one Mg(2)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and  an edgeedge with one Mg(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. C(1) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(9) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with three equivalent Mg(3)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and  a cornercorner with one Mg(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(11), one O(15), one O(16), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(2)O6 octahedra,  a cornercorner with one Mg(3)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and corners with three equivalent Mg(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-57°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra,  a cornercorner with one Mg(4)O6 pentagonal pyramid, and  an edgeedge with one Mg(4)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-53°. H(1) is bonded in a single-bond geometry to one O(13) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(3), one Mg(4), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), one Mg(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(2), one Mg(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mg(4), one Mg(5), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Mg(2) and one C(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Mg(1), one Mg(2), one Mg(5), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(4), and one C(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Mg(5) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(5), and one P(2) atom. is represented by the CIF card [CIF]
data_CaMg5P3HCO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.386
_cell_length_b   8.774
_cell_length_c   10.933
_cell_angle_alpha   94.934
_cell_angle_beta   100.995
_cell_angle_gamma   93.156
_symmetry_Int_Tables_number   1
_cell_volume   597.462
_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  0.122  0.318  0.562  1.0
  Ca  Ca1  1  0.878  0.682  0.438  1.0
  Mg  Mg2  1  0.091  0.819  0.170  1.0
  Mg  Mg3  1  0.909  0.181  0.830  1.0
  Mg  Mg4  1  0.326  0.527  0.114  1.0
  Mg  Mg5  1  0.674  0.473  0.886  1.0
  Mg  Mg6  1  0.311  0.036  0.400  1.0
  Mg  Mg7  1  0.689  0.964  0.600  1.0
  Mg  Mg8  1  0.587  0.352  0.317  1.0
  Mg  Mg9  1  0.413  0.648  0.683  1.0
  Mg  Mg10  1  0.675  0.136  0.048  1.0
  Mg  Mg11  1  0.325  0.864  0.952  1.0
  P  P12  1  0.800  0.033  0.330  1.0
  P  P13  1  0.200  0.967  0.670  1.0
  P  P14  1  0.215  0.157  0.109  1.0
  P  P15  1  0.785  0.843  0.891  1.0
  P  P16  1  0.369  0.669  0.425  1.0
  P  P17  1  0.631  0.331  0.575  1.0
  H  H18  1  0.509  0.788  0.164  1.0
  H  H19  1  0.491  0.212  0.836  1.0
  C  C20  1  0.153  0.482  0.836  1.0
  C  C21  1  0.847  0.518  0.164  1.0
  O  O22  1  0.009  0.111  0.412  1.0
  O  O23  1  0.991  0.889  0.588  1.0
  O  O24  1  0.439  0.267  0.465  1.0
  O  O25  1  0.561  0.733  0.535  1.0
  O  O26  1  0.367  0.003  0.588  1.0
  O  O27  1  0.633  0.997  0.412  1.0
  O  O28  1  0.325  0.315  0.171  1.0
  O  O29  1  0.675  0.685  0.829  1.0
  O  O30  1  0.239  0.796  0.363  1.0
  O  O31  1  0.761  0.204  0.637  1.0
  O  O32  1  0.219  0.579  0.496  1.0
  O  O33  1  0.781  0.421  0.504  1.0
  O  O34  1  0.463  0.572  0.328  1.0
  O  O35  1  0.537  0.428  0.672  1.0
  O  O36  1  0.704  0.150  0.238  1.0
  O  O37  1  0.296  0.850  0.762  1.0
  O  O38  1  0.676  0.493  0.078  1.0
  O  O39  1  0.324  0.507  0.922  1.0
  O  O40  1  0.162  0.123  0.739  1.0
  O  O41  1  0.838  0.877  0.261  1.0
  O  O42  1  0.207  0.047  0.211  1.0
  O  O43  1  0.793  0.953  0.789  1.0
  O  O44  1  0.020  0.582  0.138  1.0
  O  O45  1  0.980  0.418  0.862  1.0
  O  O46  1  0.369  0.755  0.112  1.0
  O  O47  1  0.631  0.245  0.888  1.0
  O  O48  1  0.157  0.519  0.725  1.0
  O  O49  1  0.843  0.481  0.275  1.0
  O  O50  1  0.349  0.090  0.016  1.0
  O  O51  1  0.651  0.910  0.984  1.0
  O  O52  1  0.988  0.176  0.033  1.0
  O  O53  1  0.012  0.824  0.967  1.0
[/CIF]
.