The compound described by CaH12(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one H(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one H(4) and one I(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ca(1), one H(3), and one H(6) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. is represented by the CIF file [CIF]
data_CaH12(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.802
_cell_length_b   12.003
_cell_length_c   8.169
_cell_angle_alpha   84.051
_cell_angle_beta   59.885
_cell_angle_gamma   36.064
_symmetry_Int_Tables_number   1
_cell_volume   554.934
_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  0.432  0.068  0.068  1.0
  Ca  Ca1  1  0.182  0.818  0.818  1.0
  H  H2  1  0.880  0.883  0.169  1.0
  H  H3  1  0.194  0.252  0.909  1.0
  H  H4  1  0.859  0.225  0.273  1.0
  H  H5  1  0.460  0.989  0.692  1.0
  H  H6  1  0.084  0.718  0.150  1.0
  H  H7  1  0.919  0.059  0.329  1.0
  H  H8  1  0.921  0.557  0.331  1.0
  H  H9  1  0.100  0.202  0.166  1.0
  H  H10  1  0.558  0.391  0.790  1.0
  H  H11  1  0.977  0.607  0.391  1.0
  H  H12  1  0.341  0.605  0.056  1.0
  H  H13  1  0.081  0.181  0.370  1.0
  H  H14  1  0.367  0.370  0.181  1.0
  H  H15  1  0.998  0.056  0.605  1.0
  H  H16  1  0.025  0.391  0.607  1.0
  H  H17  1  0.261  0.790  0.391  1.0
  H  H18  1  0.532  0.166  0.202  1.0
  H  H19  1  0.191  0.331  0.557  1.0
  H  H20  1  0.693  0.329  0.059  1.0
  H  H21  1  0.048  0.150  0.718  1.0
  H  H22  1  0.859  0.692  0.989  1.0
  H  H23  1  0.643  0.273  0.225  1.0
  H  H24  1  0.645  0.909  0.252  1.0
  H  H25  1  0.069  0.169  0.883  1.0
  I  I26  1  0.375  0.347  0.658  1.0
  I  I27  1  0.592  0.630  0.875  1.0
  I  I28  1  0.903  0.875  0.630  1.0
  I  I29  1  0.620  0.658  0.347  1.0
  O  O30  1  0.945  0.370  0.087  1.0
  O  O31  1  0.581  0.554  0.468  1.0
  O  O32  1  0.049  0.757  0.055  1.0
  O  O33  1  0.636  0.721  0.525  1.0
  O  O34  1  0.354  0.137  0.816  1.0
  O  O35  1  0.991  0.056  0.202  1.0
  O  O36  1  0.048  0.499  0.259  1.0
  O  O37  1  0.434  0.557  0.896  1.0
  O  O38  1  0.725  0.132  0.614  1.0
  O  O39  1  0.195  0.111  0.201  1.0
  O  O40  1  0.782  0.853  0.669  1.0
  O  O41  1  0.163  0.652  0.305  1.0
  O  O42  1  0.880  0.305  0.652  1.0
  O  O43  1  0.696  0.669  0.853  1.0
  O  O44  1  0.493  0.201  0.111  1.0
  O  O45  1  0.529  0.614  0.132  1.0
  O  O46  1  0.113  0.896  0.557  1.0
  O  O47  1  0.194  0.259  0.499  1.0
  O  O48  1  0.751  0.202  0.056  1.0
  O  O49  1  0.693  0.816  0.137  1.0
  O  O50  1  0.118  0.525  0.721  1.0
  O  O51  1  0.139  0.055  0.757  1.0
  O  O52  1  0.397  0.468  0.554  1.0
  O  O53  1  0.598  0.087  0.370  1.0
[/CIF]
.
The compound described by CaH12(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one H(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one H(4) and one I(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ca(1), one H(3), and one H(6) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. is represented by the CIF file [CIF]
data_CaH12(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.802
_cell_length_b   12.003
_cell_length_c   8.169
_cell_angle_alpha   84.051
_cell_angle_beta   59.885
_cell_angle_gamma   36.064
_symmetry_Int_Tables_number   1
_cell_volume   554.934
_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  0.432  0.068  0.068  1.0
  Ca  Ca1  1  0.182  0.818  0.818  1.0
  H  H2  1  0.880  0.883  0.169  1.0
  H  H3  1  0.194  0.252  0.909  1.0
  H  H4  1  0.859  0.225  0.273  1.0
  H  H5  1  0.460  0.989  0.692  1.0
  H  H6  1  0.084  0.718  0.150  1.0
  H  H7  1  0.919  0.059  0.329  1.0
  H  H8  1  0.921  0.557  0.331  1.0
  H  H9  1  0.100  0.202  0.166  1.0
  H  H10  1  0.558  0.391  0.790  1.0
  H  H11  1  0.977  0.607  0.391  1.0
  H  H12  1  0.341  0.605  0.056  1.0
  H  H13  1  0.081  0.181  0.370  1.0
  H  H14  1  0.367  0.370  0.181  1.0
  H  H15  1  0.998  0.056  0.605  1.0
  H  H16  1  0.025  0.391  0.607  1.0
  H  H17  1  0.261  0.790  0.391  1.0
  H  H18  1  0.532  0.166  0.202  1.0
  H  H19  1  0.191  0.331  0.557  1.0
  H  H20  1  0.693  0.329  0.059  1.0
  H  H21  1  0.048  0.150  0.718  1.0
  H  H22  1  0.859  0.692  0.989  1.0
  H  H23  1  0.643  0.273  0.225  1.0
  H  H24  1  0.645  0.909  0.252  1.0
  H  H25  1  0.069  0.169  0.883  1.0
  I  I26  1  0.375  0.347  0.658  1.0
  I  I27  1  0.592  0.630  0.875  1.0
  I  I28  1  0.903  0.875  0.630  1.0
  I  I29  1  0.620  0.658  0.347  1.0
  O  O30  1  0.945  0.370  0.087  1.0
  O  O31  1  0.581  0.554  0.468  1.0
  O  O32  1  0.049  0.757  0.055  1.0
  O  O33  1  0.636  0.721  0.525  1.0
  O  O34  1  0.354  0.137  0.816  1.0
  O  O35  1  0.991  0.056  0.202  1.0
  O  O36  1  0.048  0.499  0.259  1.0
  O  O37  1  0.434  0.557  0.896  1.0
  O  O38  1  0.725  0.132  0.614  1.0
  O  O39  1  0.195  0.111  0.201  1.0
  O  O40  1  0.782  0.853  0.669  1.0
  O  O41  1  0.163  0.652  0.305  1.0
  O  O42  1  0.880  0.305  0.652  1.0
  O  O43  1  0.696  0.669  0.853  1.0
  O  O44  1  0.493  0.201  0.111  1.0
  O  O45  1  0.529  0.614  0.132  1.0
  O  O46  1  0.113  0.896  0.557  1.0
  O  O47  1  0.194  0.259  0.499  1.0
  O  O48  1  0.751  0.202  0.056  1.0
  O  O49  1  0.693  0.816  0.137  1.0
  O  O50  1  0.118  0.525  0.721  1.0
  O  O51  1  0.139  0.055  0.757  1.0
  O  O52  1  0.397  0.468  0.554  1.0
  O  O53  1  0.598  0.087  0.370  1.0
[/CIF]
.