The crystal structure described by Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent I(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one I(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one O(6) atom. In the third O site, O(5) is bonded in an L-shaped geometry to one Ca(1) and one I(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one O(4) atom. In the fifth O site, O(1) is bonded in a water-like geometry to one Ca(1) and one I(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent I(1) atoms. I(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form IO5 trigonal bipyramids that share corners with two equivalent I(1)O5 trigonal bipyramids and  an edgeedge with one Ca(1)O6 pentagonal pyramid. is represented by the CIF card [CIF]
data_Ca(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.608
_cell_length_b   13.286
_cell_length_c   7.431
_cell_angle_alpha   84.671
_cell_angle_beta   64.898
_cell_angle_gamma   30.432
_symmetry_Int_Tables_number   1
_cell_volume   531.697
_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  0.178  0.322  0.322  1.0
  Ca  Ca1  1  0.928  0.072  0.072  1.0
  I  I2  1  0.965  0.795  0.077  1.0
  I  I3  1  0.163  0.077  0.795  1.0
  I  I4  1  0.455  0.285  0.087  1.0
  I  I5  1  0.173  0.087  0.285  1.0
  O  O6  1  0.114  0.757  0.824  1.0
  O  O7  1  0.306  0.824  0.757  1.0
  O  O8  1  0.493  0.136  0.944  1.0
  O  O9  1  0.426  0.944  0.136  1.0
  O  O10  1  0.686  0.006  0.126  1.0
  O  O11  1  0.182  0.126  0.006  1.0
  O  O12  1  0.244  0.564  0.068  1.0
  O  O13  1  0.124  0.068  0.564  1.0
  O  O14  1  0.066  0.574  0.020  1.0
  O  O15  1  0.340  0.020  0.574  1.0
  O  O16  1  0.676  0.184  0.910  1.0
  O  O17  1  0.230  0.910  0.184  1.0
  O  O18  1  0.970  0.501  0.779  1.0
  O  O19  1  0.751  0.779  0.501  1.0
  O  O20  1  0.749  0.280  0.499  1.0
  O  O21  1  0.471  0.499  0.280  1.0
  O  O22  1  0.195  0.477  0.409  1.0
  O  O23  1  0.918  0.409  0.477  1.0
  O  O24  1  0.773  0.055  0.332  1.0
  O  O25  1  0.841  0.332  0.055  1.0
  O  O26  1  0.834  0.658  0.986  1.0
  O  O27  1  0.523  0.986  0.658  1.0
  O  O28  1  0.592  0.416  0.727  1.0
  O  O29  1  0.264  0.727  0.416  1.0
[/CIF]
.
The crystal structure described by Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent I(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one I(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one O(6) atom. In the third O site, O(5) is bonded in an L-shaped geometry to one Ca(1) and one I(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one O(4) atom. In the fifth O site, O(1) is bonded in a water-like geometry to one Ca(1) and one I(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent I(1) atoms. I(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form IO5 trigonal bipyramids that share corners with two equivalent I(1)O5 trigonal bipyramids and  an edgeedge with one Ca(1)O6 pentagonal pyramid. is represented by the CIF card [CIF]
data_Ca(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.608
_cell_length_b   13.286
_cell_length_c   7.431
_cell_angle_alpha   84.671
_cell_angle_beta   64.898
_cell_angle_gamma   30.432
_symmetry_Int_Tables_number   1
_cell_volume   531.697
_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  0.178  0.322  0.322  1.0
  Ca  Ca1  1  0.928  0.072  0.072  1.0
  I  I2  1  0.965  0.795  0.077  1.0
  I  I3  1  0.163  0.077  0.795  1.0
  I  I4  1  0.455  0.285  0.087  1.0
  I  I5  1  0.173  0.087  0.285  1.0
  O  O6  1  0.114  0.757  0.824  1.0
  O  O7  1  0.306  0.824  0.757  1.0
  O  O8  1  0.493  0.136  0.944  1.0
  O  O9  1  0.426  0.944  0.136  1.0
  O  O10  1  0.686  0.006  0.126  1.0
  O  O11  1  0.182  0.126  0.006  1.0
  O  O12  1  0.244  0.564  0.068  1.0
  O  O13  1  0.124  0.068  0.564  1.0
  O  O14  1  0.066  0.574  0.020  1.0
  O  O15  1  0.340  0.020  0.574  1.0
  O  O16  1  0.676  0.184  0.910  1.0
  O  O17  1  0.230  0.910  0.184  1.0
  O  O18  1  0.970  0.501  0.779  1.0
  O  O19  1  0.751  0.779  0.501  1.0
  O  O20  1  0.749  0.280  0.499  1.0
  O  O21  1  0.471  0.499  0.280  1.0
  O  O22  1  0.195  0.477  0.409  1.0
  O  O23  1  0.918  0.409  0.477  1.0
  O  O24  1  0.773  0.055  0.332  1.0
  O  O25  1  0.841  0.332  0.055  1.0
  O  O26  1  0.834  0.658  0.986  1.0
  O  O27  1  0.523  0.986  0.658  1.0
  O  O28  1  0.592  0.416  0.727  1.0
  O  O29  1  0.264  0.727  0.416  1.0
[/CIF]
.