The structure described by CaH2O7I2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a linear geometry to one Ca(1) and one I(2) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one I(2) atom. In the third O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(2) atom. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(2) atom. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one I(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. is represented by the CIF card [CIF]
data_CaH2I2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.163
_cell_length_b   7.628
_cell_length_c   8.606
_cell_angle_alpha   84.926
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.487
_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  0.008  0.164  0.787  1.0
  Ca  Ca1  1  0.508  0.336  0.213  1.0
  Ca  Ca2  1  0.992  0.836  0.213  1.0
  Ca  Ca3  1  0.492  0.664  0.787  1.0
  H  H4  1  0.005  0.819  0.631  1.0
  H  H5  1  0.505  0.681  0.369  1.0
  H  H6  1  0.995  0.181  0.369  1.0
  H  H7  1  0.495  0.319  0.631  1.0
  H  H8  1  0.098  0.779  0.779  1.0
  H  H9  1  0.598  0.721  0.221  1.0
  H  H10  1  0.902  0.221  0.221  1.0
  H  H11  1  0.402  0.279  0.779  1.0
  I  I12  1  0.690  0.043  0.972  1.0
  I  I13  1  0.190  0.457  0.028  1.0
  I  I14  1  0.310  0.957  0.028  1.0
  I  I15  1  0.810  0.543  0.972  1.0
  I  I16  1  0.186  0.446  0.485  1.0
  I  I17  1  0.686  0.054  0.515  1.0
  I  I18  1  0.814  0.554  0.515  1.0
  I  I19  1  0.314  0.946  0.485  1.0
  O  O20  1  0.860  0.958  0.978  1.0
  O  O21  1  0.360  0.542  0.022  1.0
  O  O22  1  0.140  0.042  0.022  1.0
  O  O23  1  0.640  0.458  0.978  1.0
  O  O24  1  0.670  0.104  0.170  1.0
  O  O25  1  0.170  0.396  0.830  1.0
  O  O26  1  0.330  0.896  0.830  1.0
  O  O27  1  0.830  0.604  0.170  1.0
  O  O28  1  0.602  0.831  0.992  1.0
  O  O29  1  0.102  0.669  0.008  1.0
  O  O30  1  0.398  0.169  0.008  1.0
  O  O31  1  0.898  0.331  0.992  1.0
  O  O32  1  0.813  0.115  0.650  1.0
  O  O33  1  0.313  0.385  0.350  1.0
  O  O34  1  0.187  0.885  0.350  1.0
  O  O35  1  0.687  0.615  0.650  1.0
  O  O36  1  0.937  0.480  0.661  1.0
  O  O37  1  0.437  0.020  0.339  1.0
  O  O38  1  0.063  0.520  0.339  1.0
  O  O39  1  0.563  0.980  0.661  1.0
  O  O40  1  0.122  0.223  0.539  1.0
  O  O41  1  0.622  0.277  0.461  1.0
  O  O42  1  0.878  0.777  0.461  1.0
  O  O43  1  0.378  0.723  0.539  1.0
  O  O44  1  0.072  0.870  0.696  1.0
  O  O45  1  0.572  0.630  0.304  1.0
  O  O46  1  0.928  0.130  0.304  1.0
  O  O47  1  0.428  0.370  0.696  1.0
[/CIF]
.
The structure described by CaH2O7I2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a linear geometry to one Ca(1) and one I(2) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one I(2) atom. In the third O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(2) atom. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(2) atom. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one I(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. is represented by the CIF card [CIF]
data_CaH2I2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.163
_cell_length_b   7.628
_cell_length_c   8.606
_cell_angle_alpha   84.926
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.487
_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  0.008  0.164  0.787  1.0
  Ca  Ca1  1  0.508  0.336  0.213  1.0
  Ca  Ca2  1  0.992  0.836  0.213  1.0
  Ca  Ca3  1  0.492  0.664  0.787  1.0
  H  H4  1  0.005  0.819  0.631  1.0
  H  H5  1  0.505  0.681  0.369  1.0
  H  H6  1  0.995  0.181  0.369  1.0
  H  H7  1  0.495  0.319  0.631  1.0
  H  H8  1  0.098  0.779  0.779  1.0
  H  H9  1  0.598  0.721  0.221  1.0
  H  H10  1  0.902  0.221  0.221  1.0
  H  H11  1  0.402  0.279  0.779  1.0
  I  I12  1  0.690  0.043  0.972  1.0
  I  I13  1  0.190  0.457  0.028  1.0
  I  I14  1  0.310  0.957  0.028  1.0
  I  I15  1  0.810  0.543  0.972  1.0
  I  I16  1  0.186  0.446  0.485  1.0
  I  I17  1  0.686  0.054  0.515  1.0
  I  I18  1  0.814  0.554  0.515  1.0
  I  I19  1  0.314  0.946  0.485  1.0
  O  O20  1  0.860  0.958  0.978  1.0
  O  O21  1  0.360  0.542  0.022  1.0
  O  O22  1  0.140  0.042  0.022  1.0
  O  O23  1  0.640  0.458  0.978  1.0
  O  O24  1  0.670  0.104  0.170  1.0
  O  O25  1  0.170  0.396  0.830  1.0
  O  O26  1  0.330  0.896  0.830  1.0
  O  O27  1  0.830  0.604  0.170  1.0
  O  O28  1  0.602  0.831  0.992  1.0
  O  O29  1  0.102  0.669  0.008  1.0
  O  O30  1  0.398  0.169  0.008  1.0
  O  O31  1  0.898  0.331  0.992  1.0
  O  O32  1  0.813  0.115  0.650  1.0
  O  O33  1  0.313  0.385  0.350  1.0
  O  O34  1  0.187  0.885  0.350  1.0
  O  O35  1  0.687  0.615  0.650  1.0
  O  O36  1  0.937  0.480  0.661  1.0
  O  O37  1  0.437  0.020  0.339  1.0
  O  O38  1  0.063  0.520  0.339  1.0
  O  O39  1  0.563  0.980  0.661  1.0
  O  O40  1  0.122  0.223  0.539  1.0
  O  O41  1  0.622  0.277  0.461  1.0
  O  O42  1  0.878  0.777  0.461  1.0
  O  O43  1  0.378  0.723  0.539  1.0
  O  O44  1  0.072  0.870  0.696  1.0
  O  O45  1  0.572  0.630  0.304  1.0
  O  O46  1  0.928  0.130  0.304  1.0
  O  O47  1  0.428  0.370  0.696  1.0
[/CIF]
.