The crystal structure described by CsSO3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   6.331
_cell_length_c   11.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.871
_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
  Cs  Cs0  1  0.667  0.333  0.240  1.0
  Cs  Cs1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.333  0.667  0.740  1.0
  Cs  Cs3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.333  0.667  0.220  1.0
  S  S5  1  0.667  0.333  0.720  1.0
  S  S6  1  0.333  0.667  0.405  1.0
  S  S7  1  0.667  0.333  0.905  1.0
  O  O8  1  0.409  0.204  0.690  1.0
  O  O9  1  0.076  0.538  0.437  1.0
  O  O10  1  0.204  0.409  0.190  1.0
  O  O11  1  0.538  0.076  0.937  1.0
  O  O12  1  0.462  0.924  0.437  1.0
  O  O13  1  0.924  0.462  0.937  1.0
  O  O14  1  0.204  0.796  0.190  1.0
  O  O15  1  0.796  0.591  0.690  1.0
  O  O16  1  0.591  0.796  0.190  1.0
  O  O17  1  0.796  0.204  0.690  1.0
  O  O18  1  0.538  0.462  0.937  1.0
  O  O19  1  0.462  0.538  0.437  1.0
[/CIF]
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The crystal structure described by CsSO3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   6.331
_cell_length_c   11.606
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.871
_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
  Cs  Cs0  1  0.667  0.333  0.240  1.0
  Cs  Cs1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.333  0.667  0.740  1.0
  Cs  Cs3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.333  0.667  0.220  1.0
  S  S5  1  0.667  0.333  0.720  1.0
  S  S6  1  0.333  0.667  0.405  1.0
  S  S7  1  0.667  0.333  0.905  1.0
  O  O8  1  0.409  0.204  0.690  1.0
  O  O9  1  0.076  0.538  0.437  1.0
  O  O10  1  0.204  0.409  0.190  1.0
  O  O11  1  0.538  0.076  0.937  1.0
  O  O12  1  0.462  0.924  0.437  1.0
  O  O13  1  0.924  0.462  0.937  1.0
  O  O14  1  0.204  0.796  0.190  1.0
  O  O15  1  0.796  0.591  0.690  1.0
  O  O16  1  0.591  0.796  0.190  1.0
  O  O17  1  0.796  0.204  0.690  1.0
  O  O18  1  0.538  0.462  0.937  1.0
  O  O19  1  0.462  0.538  0.437  1.0
[/CIF]
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