The material described by Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(4) atom. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a water-like geometry to two equivalent Ca(1) and two equivalent H(1) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Ca2H2S2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   9.520
_cell_length_c   10.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   705.339
_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  0.497  0.635  0.147  1.0
  Ca  Ca1  1  0.003  0.135  0.353  1.0
  Ca  Ca2  1  0.003  0.365  0.647  1.0
  Ca  Ca3  1  0.497  0.865  0.853  1.0
  Ca  Ca4  1  0.503  0.365  0.853  1.0
  Ca  Ca5  1  0.997  0.865  0.647  1.0
  Ca  Ca6  1  0.997  0.635  0.353  1.0
  Ca  Ca7  1  0.503  0.135  0.147  1.0
  H  H8  1  0.639  0.774  0.568  1.0
  H  H9  1  0.861  0.274  0.932  1.0
  H  H10  1  0.861  0.226  0.068  1.0
  H  H11  1  0.639  0.726  0.432  1.0
  H  H12  1  0.361  0.226  0.432  1.0
  H  H13  1  0.139  0.726  0.068  1.0
  H  H14  1  0.139  0.774  0.932  1.0
  H  H15  1  0.361  0.274  0.568  1.0
  S  S16  1  0.819  0.887  0.117  1.0
  S  S17  1  0.681  0.387  0.383  1.0
  S  S18  1  0.681  0.113  0.617  1.0
  S  S19  1  0.819  0.613  0.883  1.0
  S  S20  1  0.181  0.113  0.883  1.0
  S  S21  1  0.319  0.613  0.617  1.0
  S  S22  1  0.319  0.887  0.383  1.0
  S  S23  1  0.181  0.387  0.117  1.0
  O  O24  1  0.610  0.893  0.062  1.0
  O  O25  1  0.890  0.393  0.438  1.0
  O  O26  1  0.890  0.107  0.562  1.0
  O  O27  1  0.610  0.607  0.938  1.0
  O  O28  1  0.390  0.107  0.938  1.0
  O  O29  1  0.110  0.607  0.562  1.0
  O  O30  1  0.110  0.893  0.438  1.0
  O  O31  1  0.390  0.393  0.062  1.0
  O  O32  1  0.806  0.761  0.207  1.0
  O  O33  1  0.694  0.261  0.293  1.0
  O  O34  1  0.694  0.239  0.707  1.0
  O  O35  1  0.806  0.739  0.793  1.0
  O  O36  1  0.194  0.239  0.793  1.0
  O  O37  1  0.306  0.739  0.707  1.0
  O  O38  1  0.306  0.761  0.293  1.0
  O  O39  1  0.194  0.261  0.207  1.0
  O  O40  1  0.821  0.021  0.198  1.0
  O  O41  1  0.679  0.521  0.302  1.0
  O  O42  1  0.679  0.979  0.698  1.0
  O  O43  1  0.821  0.479  0.802  1.0
  O  O44  1  0.179  0.979  0.802  1.0
  O  O45  1  0.321  0.479  0.698  1.0
  O  O46  1  0.321  0.021  0.302  1.0
  O  O47  1  0.179  0.521  0.198  1.0
  O  O48  1  0.727  0.750  0.500  1.0
  O  O49  1  0.773  0.250  0.000  1.0
  O  O50  1  0.273  0.250  0.500  1.0
  O  O51  1  0.227  0.750  0.000  1.0
[/CIF]
.
The material described by Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(4) atom. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a water-like geometry to two equivalent Ca(1) and two equivalent H(1) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Ca2H2S2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   9.520
_cell_length_c   10.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   705.339
_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  0.497  0.635  0.147  1.0
  Ca  Ca1  1  0.003  0.135  0.353  1.0
  Ca  Ca2  1  0.003  0.365  0.647  1.0
  Ca  Ca3  1  0.497  0.865  0.853  1.0
  Ca  Ca4  1  0.503  0.365  0.853  1.0
  Ca  Ca5  1  0.997  0.865  0.647  1.0
  Ca  Ca6  1  0.997  0.635  0.353  1.0
  Ca  Ca7  1  0.503  0.135  0.147  1.0
  H  H8  1  0.639  0.774  0.568  1.0
  H  H9  1  0.861  0.274  0.932  1.0
  H  H10  1  0.861  0.226  0.068  1.0
  H  H11  1  0.639  0.726  0.432  1.0
  H  H12  1  0.361  0.226  0.432  1.0
  H  H13  1  0.139  0.726  0.068  1.0
  H  H14  1  0.139  0.774  0.932  1.0
  H  H15  1  0.361  0.274  0.568  1.0
  S  S16  1  0.819  0.887  0.117  1.0
  S  S17  1  0.681  0.387  0.383  1.0
  S  S18  1  0.681  0.113  0.617  1.0
  S  S19  1  0.819  0.613  0.883  1.0
  S  S20  1  0.181  0.113  0.883  1.0
  S  S21  1  0.319  0.613  0.617  1.0
  S  S22  1  0.319  0.887  0.383  1.0
  S  S23  1  0.181  0.387  0.117  1.0
  O  O24  1  0.610  0.893  0.062  1.0
  O  O25  1  0.890  0.393  0.438  1.0
  O  O26  1  0.890  0.107  0.562  1.0
  O  O27  1  0.610  0.607  0.938  1.0
  O  O28  1  0.390  0.107  0.938  1.0
  O  O29  1  0.110  0.607  0.562  1.0
  O  O30  1  0.110  0.893  0.438  1.0
  O  O31  1  0.390  0.393  0.062  1.0
  O  O32  1  0.806  0.761  0.207  1.0
  O  O33  1  0.694  0.261  0.293  1.0
  O  O34  1  0.694  0.239  0.707  1.0
  O  O35  1  0.806  0.739  0.793  1.0
  O  O36  1  0.194  0.239  0.793  1.0
  O  O37  1  0.306  0.739  0.707  1.0
  O  O38  1  0.306  0.761  0.293  1.0
  O  O39  1  0.194  0.261  0.207  1.0
  O  O40  1  0.821  0.021  0.198  1.0
  O  O41  1  0.679  0.521  0.302  1.0
  O  O42  1  0.679  0.979  0.698  1.0
  O  O43  1  0.821  0.479  0.802  1.0
  O  O44  1  0.179  0.979  0.802  1.0
  O  O45  1  0.321  0.479  0.698  1.0
  O  O46  1  0.321  0.021  0.302  1.0
  O  O47  1  0.179  0.521  0.198  1.0
  O  O48  1  0.727  0.750  0.500  1.0
  O  O49  1  0.773  0.250  0.000  1.0
  O  O50  1  0.273  0.250  0.500  1.0
  O  O51  1  0.227  0.750  0.000  1.0
[/CIF]
.