The material described by CsNbS2O9 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(3), one O(6), and two equivalent O(1) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(2) atoms. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Nb(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1) and one S(2) atom. In the third O site, O(5) is bonded in a single-bond geometry to two equivalent Cs(1) and one S(2) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Nb(1), and one S(1) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(2) atom. is represented by the CIF card [CIF]
data_CsNbS2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   9.186
_cell_length_c   18.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   903.464
_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  0.250  0.168  0.071  1.0
  Cs  Cs1  1  0.250  0.332  0.571  1.0
  Cs  Cs2  1  0.750  0.832  0.929  1.0
  Cs  Cs3  1  0.750  0.668  0.429  1.0
  Nb  Nb4  1  0.250  0.067  0.315  1.0
  Nb  Nb5  1  0.250  0.433  0.815  1.0
  Nb  Nb6  1  0.750  0.933  0.685  1.0
  Nb  Nb7  1  0.750  0.567  0.185  1.0
  S  S8  1  0.250  0.462  0.295  1.0
  S  S9  1  0.250  0.038  0.795  1.0
  S  S10  1  0.750  0.538  0.705  1.0
  S  S11  1  0.750  0.962  0.205  1.0
  S  S12  1  0.750  0.132  0.428  1.0
  S  S13  1  0.750  0.368  0.928  1.0
  S  S14  1  0.250  0.868  0.572  1.0
  S  S15  1  0.250  0.632  0.072  1.0
  O  O16  1  0.980  0.043  0.234  1.0
  O  O17  1  0.520  0.457  0.734  1.0
  O  O18  1  0.480  0.957  0.766  1.0
  O  O19  1  0.020  0.543  0.266  1.0
  O  O20  1  0.020  0.957  0.766  1.0
  O  O21  1  0.480  0.543  0.266  1.0
  O  O22  1  0.520  0.043  0.234  1.0
  O  O23  1  0.980  0.457  0.734  1.0
  O  O24  1  0.977  0.154  0.377  1.0
  O  O25  1  0.523  0.346  0.877  1.0
  O  O26  1  0.477  0.846  0.623  1.0
  O  O27  1  0.023  0.654  0.123  1.0
  O  O28  1  0.023  0.846  0.623  1.0
  O  O29  1  0.477  0.654  0.123  1.0
  O  O30  1  0.523  0.154  0.377  1.0
  O  O31  1  0.977  0.346  0.877  1.0
  O  O32  1  0.250  0.313  0.267  1.0
  O  O33  1  0.250  0.187  0.767  1.0
  O  O34  1  0.750  0.687  0.733  1.0
  O  O35  1  0.750  0.813  0.233  1.0
  O  O36  1  0.750  0.986  0.456  1.0
  O  O37  1  0.750  0.514  0.956  1.0
  O  O38  1  0.250  0.014  0.544  1.0
  O  O39  1  0.250  0.486  0.044  1.0
  O  O40  1  0.750  0.251  0.479  1.0
  O  O41  1  0.750  0.249  0.979  1.0
  O  O42  1  0.250  0.749  0.521  1.0
  O  O43  1  0.250  0.751  0.021  1.0
  O  O44  1  0.250  0.476  0.373  1.0
  O  O45  1  0.250  0.024  0.873  1.0
  O  O46  1  0.750  0.524  0.627  1.0
  O  O47  1  0.750  0.976  0.127  1.0
  O  O48  1  0.750  0.391  0.152  1.0
  O  O49  1  0.750  0.109  0.652  1.0
  O  O50  1  0.250  0.609  0.848  1.0
  O  O51  1  0.250  0.891  0.348  1.0
[/CIF]
.
The material described by CsNbS2O9 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(3), one O(6), and two equivalent O(1) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(2) atoms. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Nb(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1) and one S(2) atom. In the third O site, O(5) is bonded in a single-bond geometry to two equivalent Cs(1) and one S(2) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Nb(1), and one S(1) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(2) atom. is represented by the CIF card [CIF]
data_CsNbS2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   9.186
_cell_length_c   18.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   903.464
_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  0.250  0.168  0.071  1.0
  Cs  Cs1  1  0.250  0.332  0.571  1.0
  Cs  Cs2  1  0.750  0.832  0.929  1.0
  Cs  Cs3  1  0.750  0.668  0.429  1.0
  Nb  Nb4  1  0.250  0.067  0.315  1.0
  Nb  Nb5  1  0.250  0.433  0.815  1.0
  Nb  Nb6  1  0.750  0.933  0.685  1.0
  Nb  Nb7  1  0.750  0.567  0.185  1.0
  S  S8  1  0.250  0.462  0.295  1.0
  S  S9  1  0.250  0.038  0.795  1.0
  S  S10  1  0.750  0.538  0.705  1.0
  S  S11  1  0.750  0.962  0.205  1.0
  S  S12  1  0.750  0.132  0.428  1.0
  S  S13  1  0.750  0.368  0.928  1.0
  S  S14  1  0.250  0.868  0.572  1.0
  S  S15  1  0.250  0.632  0.072  1.0
  O  O16  1  0.980  0.043  0.234  1.0
  O  O17  1  0.520  0.457  0.734  1.0
  O  O18  1  0.480  0.957  0.766  1.0
  O  O19  1  0.020  0.543  0.266  1.0
  O  O20  1  0.020  0.957  0.766  1.0
  O  O21  1  0.480  0.543  0.266  1.0
  O  O22  1  0.520  0.043  0.234  1.0
  O  O23  1  0.980  0.457  0.734  1.0
  O  O24  1  0.977  0.154  0.377  1.0
  O  O25  1  0.523  0.346  0.877  1.0
  O  O26  1  0.477  0.846  0.623  1.0
  O  O27  1  0.023  0.654  0.123  1.0
  O  O28  1  0.023  0.846  0.623  1.0
  O  O29  1  0.477  0.654  0.123  1.0
  O  O30  1  0.523  0.154  0.377  1.0
  O  O31  1  0.977  0.346  0.877  1.0
  O  O32  1  0.250  0.313  0.267  1.0
  O  O33  1  0.250  0.187  0.767  1.0
  O  O34  1  0.750  0.687  0.733  1.0
  O  O35  1  0.750  0.813  0.233  1.0
  O  O36  1  0.750  0.986  0.456  1.0
  O  O37  1  0.750  0.514  0.956  1.0
  O  O38  1  0.250  0.014  0.544  1.0
  O  O39  1  0.250  0.486  0.044  1.0
  O  O40  1  0.750  0.251  0.479  1.0
  O  O41  1  0.750  0.249  0.979  1.0
  O  O42  1  0.250  0.749  0.521  1.0
  O  O43  1  0.250  0.751  0.021  1.0
  O  O44  1  0.250  0.476  0.373  1.0
  O  O45  1  0.250  0.024  0.873  1.0
  O  O46  1  0.750  0.524  0.627  1.0
  O  O47  1  0.750  0.976  0.127  1.0
  O  O48  1  0.750  0.391  0.152  1.0
  O  O49  1  0.750  0.109  0.652  1.0
  O  O50  1  0.250  0.609  0.848  1.0
  O  O51  1  0.250  0.891  0.348  1.0
[/CIF]
.