The structure described by Cs2Ti2S9 crystallizes in the trigonal R3 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 15-coordinate geometry to three equivalent S(2), three equivalent S(4), three equivalent S(5), three equivalent S(8), and three equivalent S(9) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(6), one S(8), one S(9), and two equivalent S(4) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(6), and three equivalent S(7) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), one Ti(2), and one S(4) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(4), one Ti(1), one Ti(2), and one S(5) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ti(1), and one S(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ti(2), and one S(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(3), one Ti(2), and one S(7) atom. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Cs(3), one Ti(1), one Ti(2), and one S(6) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), one Ti(2), and one S(9) atom. In the ninth S site, S(9) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one S(8) atom. is represented by the CIF card [CIF]
data_Cs2Ti2S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.389
_cell_length_b   10.389
_cell_length_c   10.389
_cell_angle_alpha   83.389
_cell_angle_beta   83.389
_cell_angle_gamma   83.389
_symmetry_Int_Tables_number   1
_cell_volume   1100.452
_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
  Cs  Cs0  1  0.660  0.660  0.660  1.0
  Cs  Cs1  1  0.442  0.785  0.174  1.0
  Cs  Cs2  1  0.785  0.174  0.442  1.0
  Cs  Cs3  1  0.235  0.235  0.235  1.0
  Cs  Cs4  1  0.174  0.442  0.785  1.0
  Cs  Cs5  1  0.999  0.999  0.999  1.0
  Ti  Ti6  1  0.867  0.530  0.169  1.0
  Ti  Ti7  1  0.994  0.729  0.332  1.0
  Ti  Ti8  1  0.530  0.169  0.867  1.0
  Ti  Ti9  1  0.729  0.332  0.994  1.0
  Ti  Ti10  1  0.332  0.994  0.729  1.0
  Ti  Ti11  1  0.169  0.867  0.530  1.0
  S  S12  1  0.913  0.312  0.116  1.0
  S  S13  1  0.397  0.894  0.506  1.0
  S  S14  1  0.821  0.787  0.197  1.0
  S  S15  1  0.705  0.512  0.352  1.0
  S  S16  1  0.787  0.197  0.821  1.0
  S  S17  1  0.384  0.780  0.834  1.0
  S  S18  1  0.175  0.558  0.329  1.0
  S  S19  1  0.602  0.155  0.095  1.0
  S  S20  1  0.329  0.175  0.558  1.0
  S  S21  1  0.013  0.709  0.574  1.0
  S  S22  1  0.709  0.574  0.013  1.0
  S  S23  1  0.312  0.116  0.913  1.0
  S  S24  1  0.512  0.352  0.705  1.0
  S  S25  1  0.951  0.887  0.642  1.0
  S  S26  1  0.116  0.913  0.312  1.0
  S  S27  1  0.352  0.705  0.512  1.0
  S  S28  1  0.642  0.951  0.887  1.0
  S  S29  1  0.887  0.642  0.951  1.0
  S  S30  1  0.155  0.095  0.602  1.0
  S  S31  1  0.894  0.506  0.397  1.0
  S  S32  1  0.780  0.834  0.384  1.0
  S  S33  1  0.197  0.821  0.787  1.0
  S  S34  1  0.506  0.397  0.894  1.0
  S  S35  1  0.834  0.384  0.780  1.0
  S  S36  1  0.574  0.013  0.709  1.0
  S  S37  1  0.558  0.329  0.175  1.0
  S  S38  1  0.095  0.602  0.155  1.0
[/CIF]
.
The structure described by Cs2Ti2S9 crystallizes in the trigonal R3 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 15-coordinate geometry to three equivalent S(2), three equivalent S(4), three equivalent S(5), three equivalent S(8), and three equivalent S(9) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(6), one S(8), one S(9), and two equivalent S(4) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(6), and three equivalent S(7) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(2), one Cs(3), one Cs(4), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), one Ti(2), and one S(4) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(4), one Ti(1), one Ti(2), and one S(5) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ti(1), and one S(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ti(2), and one S(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(3), one Ti(2), and one S(7) atom. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Cs(3), one Ti(1), one Ti(2), and one S(6) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), one Ti(2), and one S(9) atom. In the ninth S site, S(9) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one S(8) atom. is represented by the CIF card [CIF]
data_Cs2Ti2S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.389
_cell_length_b   10.389
_cell_length_c   10.389
_cell_angle_alpha   83.389
_cell_angle_beta   83.389
_cell_angle_gamma   83.389
_symmetry_Int_Tables_number   1
_cell_volume   1100.452
_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
  Cs  Cs0  1  0.660  0.660  0.660  1.0
  Cs  Cs1  1  0.442  0.785  0.174  1.0
  Cs  Cs2  1  0.785  0.174  0.442  1.0
  Cs  Cs3  1  0.235  0.235  0.235  1.0
  Cs  Cs4  1  0.174  0.442  0.785  1.0
  Cs  Cs5  1  0.999  0.999  0.999  1.0
  Ti  Ti6  1  0.867  0.530  0.169  1.0
  Ti  Ti7  1  0.994  0.729  0.332  1.0
  Ti  Ti8  1  0.530  0.169  0.867  1.0
  Ti  Ti9  1  0.729  0.332  0.994  1.0
  Ti  Ti10  1  0.332  0.994  0.729  1.0
  Ti  Ti11  1  0.169  0.867  0.530  1.0
  S  S12  1  0.913  0.312  0.116  1.0
  S  S13  1  0.397  0.894  0.506  1.0
  S  S14  1  0.821  0.787  0.197  1.0
  S  S15  1  0.705  0.512  0.352  1.0
  S  S16  1  0.787  0.197  0.821  1.0
  S  S17  1  0.384  0.780  0.834  1.0
  S  S18  1  0.175  0.558  0.329  1.0
  S  S19  1  0.602  0.155  0.095  1.0
  S  S20  1  0.329  0.175  0.558  1.0
  S  S21  1  0.013  0.709  0.574  1.0
  S  S22  1  0.709  0.574  0.013  1.0
  S  S23  1  0.312  0.116  0.913  1.0
  S  S24  1  0.512  0.352  0.705  1.0
  S  S25  1  0.951  0.887  0.642  1.0
  S  S26  1  0.116  0.913  0.312  1.0
  S  S27  1  0.352  0.705  0.512  1.0
  S  S28  1  0.642  0.951  0.887  1.0
  S  S29  1  0.887  0.642  0.951  1.0
  S  S30  1  0.155  0.095  0.602  1.0
  S  S31  1  0.894  0.506  0.397  1.0
  S  S32  1  0.780  0.834  0.384  1.0
  S  S33  1  0.197  0.821  0.787  1.0
  S  S34  1  0.506  0.397  0.894  1.0
  S  S35  1  0.834  0.384  0.780  1.0
  S  S36  1  0.574  0.013  0.709  1.0
  S  S37  1  0.558  0.329  0.175  1.0
  S  S38  1  0.095  0.602  0.155  1.0
[/CIF]
.