The material structure described by Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), three equivalent O(3), and four equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(4), three equivalent O(6), and four equivalent O(1) atoms. H(1) is bonded in a linear geometry to one O(2) and one O(5) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cs(2), one H(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Se(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cs(3), one H(1), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(3), and one Se(2) atom. is represented by the CIF file [CIF]
data_Cs3H(SeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.502
_cell_length_b   8.729
_cell_length_c   11.056
_cell_angle_alpha   68.204
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.631
_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
  Cs  Cs0  1  0.250  0.003  0.263  1.0
  Cs  Cs1  1  0.750  0.997  0.737  1.0
  Cs  Cs2  1  0.250  0.386  0.448  1.0
  Cs  Cs3  1  0.750  0.614  0.552  1.0
  Cs  Cs4  1  0.250  0.604  0.052  1.0
  Cs  Cs5  1  0.750  0.396  0.948  1.0
  H  H6  1  0.250  0.002  0.775  1.0
  H  H7  1  0.750  0.998  0.225  1.0
  Se  Se8  1  0.250  0.766  0.679  1.0
  Se  Se9  1  0.750  0.234  0.321  1.0
  Se  Se10  1  0.250  0.237  0.824  1.0
  Se  Se11  1  0.750  0.763  0.176  1.0
  O  O12  1  0.038  0.688  0.766  1.0
  O  O13  1  0.538  0.312  0.234  1.0
  O  O14  1  0.962  0.312  0.234  1.0
  O  O15  1  0.462  0.688  0.766  1.0
  O  O16  1  0.250  0.973  0.647  1.0
  O  O17  1  0.750  0.027  0.353  1.0
  O  O18  1  0.250  0.733  0.540  1.0
  O  O19  1  0.750  0.267  0.460  1.0
  O  O20  1  0.037  0.305  0.738  1.0
  O  O21  1  0.537  0.695  0.262  1.0
  O  O22  1  0.963  0.695  0.262  1.0
  O  O23  1  0.463  0.305  0.738  1.0
  O  O24  1  0.250  0.020  0.864  1.0
  O  O25  1  0.750  0.980  0.136  1.0
  O  O26  1  0.250  0.258  0.966  1.0
  O  O27  1  0.750  0.742  0.034  1.0
[/CIF]
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The material structure described by Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), three equivalent O(3), and four equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(4), three equivalent O(6), and four equivalent O(1) atoms. H(1) is bonded in a linear geometry to one O(2) and one O(5) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cs(2), one H(1), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Se(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cs(3), one H(1), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(3), and one Se(2) atom. is represented by the CIF file [CIF]
data_Cs3H(SeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.502
_cell_length_b   8.729
_cell_length_c   11.056
_cell_angle_alpha   68.204
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.631
_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
  Cs  Cs0  1  0.250  0.003  0.263  1.0
  Cs  Cs1  1  0.750  0.997  0.737  1.0
  Cs  Cs2  1  0.250  0.386  0.448  1.0
  Cs  Cs3  1  0.750  0.614  0.552  1.0
  Cs  Cs4  1  0.250  0.604  0.052  1.0
  Cs  Cs5  1  0.750  0.396  0.948  1.0
  H  H6  1  0.250  0.002  0.775  1.0
  H  H7  1  0.750  0.998  0.225  1.0
  Se  Se8  1  0.250  0.766  0.679  1.0
  Se  Se9  1  0.750  0.234  0.321  1.0
  Se  Se10  1  0.250  0.237  0.824  1.0
  Se  Se11  1  0.750  0.763  0.176  1.0
  O  O12  1  0.038  0.688  0.766  1.0
  O  O13  1  0.538  0.312  0.234  1.0
  O  O14  1  0.962  0.312  0.234  1.0
  O  O15  1  0.462  0.688  0.766  1.0
  O  O16  1  0.250  0.973  0.647  1.0
  O  O17  1  0.750  0.027  0.353  1.0
  O  O18  1  0.250  0.733  0.540  1.0
  O  O19  1  0.750  0.267  0.460  1.0
  O  O20  1  0.037  0.305  0.738  1.0
  O  O21  1  0.537  0.695  0.262  1.0
  O  O22  1  0.963  0.695  0.262  1.0
  O  O23  1  0.463  0.305  0.738  1.0
  O  O24  1  0.250  0.020  0.864  1.0
  O  O25  1  0.750  0.980  0.136  1.0
  O  O26  1  0.250  0.258  0.966  1.0
  O  O27  1  0.750  0.742  0.034  1.0
[/CIF]
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