The material described by NaDyH2S2O9 crystallizes in the trigonal P3_121 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Dy(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one S(1) atom. In the second O site, O(5) is bonded in a distorted water-like geometry to one Dy(1) and two equivalent H(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Dy(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Dy(1), and one S(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaDyH2S2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   6.910
_cell_length_c   12.896
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.244
_cell_formula_units_Z   3
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
  Na  Na0  1  0.512  0.512  0.500  1.0
  Na  Na1  1  0.000  0.488  0.167  1.0
  Na  Na2  1  0.488  0.000  0.833  1.0
  Dy  Dy3  1  0.557  0.557  0.000  1.0
  Dy  Dy4  1  0.000  0.443  0.667  1.0
  Dy  Dy5  1  0.443  0.000  0.333  1.0
  H  H6  1  0.964  0.011  0.943  1.0
  H  H7  1  0.047  0.036  0.610  1.0
  H  H8  1  0.989  0.953  0.277  1.0
  H  H9  1  0.036  0.047  0.390  1.0
  H  H10  1  0.011  0.964  0.057  1.0
  H  H11  1  0.953  0.989  0.723  1.0
  S  S12  1  0.559  0.543  0.762  1.0
  S  S13  1  0.985  0.441  0.429  1.0
  S  S14  1  0.457  0.015  0.095  1.0
  S  S15  1  0.441  0.985  0.571  1.0
  S  S16  1  0.543  0.559  0.238  1.0
  S  S17  1  0.015  0.457  0.905  1.0
  O  O18  1  0.624  0.738  0.834  1.0
  O  O19  1  0.115  0.376  0.501  1.0
  O  O20  1  0.262  0.885  0.167  1.0
  O  O21  1  0.376  0.115  0.499  1.0
  O  O22  1  0.738  0.624  0.166  1.0
  O  O23  1  0.885  0.262  0.833  1.0
  O  O24  1  0.385  0.522  0.688  1.0
  O  O25  1  0.137  0.615  0.355  1.0
  O  O26  1  0.478  0.863  0.021  1.0
  O  O27  1  0.615  0.137  0.645  1.0
  O  O28  1  0.522  0.385  0.312  1.0
  O  O29  1  0.863  0.478  0.979  1.0
  O  O30  1  0.758  0.585  0.701  1.0
  O  O31  1  0.826  0.242  0.368  1.0
  O  O32  1  0.415  0.174  0.034  1.0
  O  O33  1  0.242  0.826  0.632  1.0
  O  O34  1  0.585  0.758  0.299  1.0
  O  O35  1  0.174  0.415  0.966  1.0
  O  O36  1  0.478  0.345  0.832  1.0
  O  O37  1  0.867  0.522  0.498  1.0
  O  O38  1  0.655  0.133  0.165  1.0
  O  O39  1  0.522  0.867  0.502  1.0
  O  O40  1  0.345  0.478  0.168  1.0
  O  O41  1  0.133  0.655  0.835  1.0
  O  O42  1  0.904  0.904  0.000  1.0
  O  O43  1  0.000  0.096  0.667  1.0
  O  O44  1  0.096  0.000  0.333  1.0
[/CIF]
.
The material described by NaDyH2S2O9 crystallizes in the trigonal P3_121 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Dy(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one S(1) atom. In the second O site, O(5) is bonded in a distorted water-like geometry to one Dy(1) and two equivalent H(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Dy(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Dy(1), and one S(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaDyH2S2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   6.910
_cell_length_c   12.896
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.244
_cell_formula_units_Z   3
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
  Na  Na0  1  0.512  0.512  0.500  1.0
  Na  Na1  1  0.000  0.488  0.167  1.0
  Na  Na2  1  0.488  0.000  0.833  1.0
  Dy  Dy3  1  0.557  0.557  0.000  1.0
  Dy  Dy4  1  0.000  0.443  0.667  1.0
  Dy  Dy5  1  0.443  0.000  0.333  1.0
  H  H6  1  0.964  0.011  0.943  1.0
  H  H7  1  0.047  0.036  0.610  1.0
  H  H8  1  0.989  0.953  0.277  1.0
  H  H9  1  0.036  0.047  0.390  1.0
  H  H10  1  0.011  0.964  0.057  1.0
  H  H11  1  0.953  0.989  0.723  1.0
  S  S12  1  0.559  0.543  0.762  1.0
  S  S13  1  0.985  0.441  0.429  1.0
  S  S14  1  0.457  0.015  0.095  1.0
  S  S15  1  0.441  0.985  0.571  1.0
  S  S16  1  0.543  0.559  0.238  1.0
  S  S17  1  0.015  0.457  0.905  1.0
  O  O18  1  0.624  0.738  0.834  1.0
  O  O19  1  0.115  0.376  0.501  1.0
  O  O20  1  0.262  0.885  0.167  1.0
  O  O21  1  0.376  0.115  0.499  1.0
  O  O22  1  0.738  0.624  0.166  1.0
  O  O23  1  0.885  0.262  0.833  1.0
  O  O24  1  0.385  0.522  0.688  1.0
  O  O25  1  0.137  0.615  0.355  1.0
  O  O26  1  0.478  0.863  0.021  1.0
  O  O27  1  0.615  0.137  0.645  1.0
  O  O28  1  0.522  0.385  0.312  1.0
  O  O29  1  0.863  0.478  0.979  1.0
  O  O30  1  0.758  0.585  0.701  1.0
  O  O31  1  0.826  0.242  0.368  1.0
  O  O32  1  0.415  0.174  0.034  1.0
  O  O33  1  0.242  0.826  0.632  1.0
  O  O34  1  0.585  0.758  0.299  1.0
  O  O35  1  0.174  0.415  0.966  1.0
  O  O36  1  0.478  0.345  0.832  1.0
  O  O37  1  0.867  0.522  0.498  1.0
  O  O38  1  0.655  0.133  0.165  1.0
  O  O39  1  0.522  0.867  0.502  1.0
  O  O40  1  0.345  0.478  0.168  1.0
  O  O41  1  0.133  0.655  0.835  1.0
  O  O42  1  0.904  0.904  0.000  1.0
  O  O43  1  0.000  0.096  0.667  1.0
  O  O44  1  0.096  0.000  0.333  1.0
[/CIF]
.