The structure described by Cs11Fe10S16O crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to four equivalent S(2) and one O(1) atom. In the third Cs site, Cs(3) is bonded in a distorted single-bond geometry to two equivalent S(2), four equivalent S(1), and one O(1) atom. In the fourth Cs site, Cs(4) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(3), two equivalent Cs(4), one Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and two equivalent Fe(2) atoms. O(1) is bonded in an octahedral geometry to two equivalent Cs(2) and four equivalent Cs(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs11Fe10S16O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.404
_cell_length_b   11.404
_cell_length_c   11.404
_cell_angle_alpha   113.559
_cell_angle_beta   113.559
_cell_angle_gamma   101.573
_symmetry_Int_Tables_number   1
_cell_volume   1125.636
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.783  0.783  0.000  1.0
  Cs  Cs2  1  0.217  0.217  0.000  1.0
  Cs  Cs3  1  0.168  0.168  0.335  1.0
  Cs  Cs4  1  0.832  0.832  0.665  1.0
  Cs  Cs5  1  0.168  0.832  0.000  1.0
  Cs  Cs6  1  0.832  0.168  0.000  1.0
  Cs  Cs7  1  0.171  0.500  0.671  1.0
  Cs  Cs8  1  0.829  0.500  0.329  1.0
  Cs  Cs9  1  0.500  0.829  0.329  1.0
  Cs  Cs10  1  0.500  0.171  0.671  1.0
  Fe  Fe11  1  0.750  0.250  0.500  1.0
  Fe  Fe12  1  0.250  0.750  0.500  1.0
  Fe  Fe13  1  0.918  0.418  0.836  1.0
  Fe  Fe14  1  0.582  0.082  0.164  1.0
  Fe  Fe15  1  0.918  0.082  0.500  1.0
  Fe  Fe16  1  0.582  0.418  0.500  1.0
  Fe  Fe17  1  0.418  0.582  0.500  1.0
  Fe  Fe18  1  0.082  0.918  0.500  1.0
  Fe  Fe19  1  0.418  0.918  0.836  1.0
  Fe  Fe20  1  0.082  0.582  0.164  1.0
  S  S21  1  0.840  0.185  0.345  1.0
  S  S22  1  0.840  0.495  0.655  1.0
  S  S23  1  0.185  0.840  0.345  1.0
  S  S24  1  0.495  0.840  0.655  1.0
  S  S25  1  0.160  0.815  0.655  1.0
  S  S26  1  0.160  0.505  0.345  1.0
  S  S27  1  0.815  0.160  0.655  1.0
  S  S28  1  0.505  0.160  0.345  1.0
  S  S29  1  0.832  0.832  0.354  1.0
  S  S30  1  0.478  0.478  0.646  1.0
  S  S31  1  0.832  0.478  0.000  1.0
  S  S32  1  0.478  0.832  0.000  1.0
  S  S33  1  0.168  0.168  0.646  1.0
  S  S34  1  0.522  0.522  0.354  1.0
  S  S35  1  0.168  0.522  0.000  1.0
  S  S36  1  0.522  0.168  0.000  1.0
  O  O37  1  0.000  0.000  0.000  1.0
[/CIF]
.
The structure described by Cs11Fe10S16O crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to four equivalent S(2) and one O(1) atom. In the third Cs site, Cs(3) is bonded in a distorted single-bond geometry to two equivalent S(2), four equivalent S(1), and one O(1) atom. In the fourth Cs site, Cs(4) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(3), two equivalent Cs(4), one Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and two equivalent Fe(2) atoms. O(1) is bonded in an octahedral geometry to two equivalent Cs(2) and four equivalent Cs(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs11Fe10S16O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.404
_cell_length_b   11.404
_cell_length_c   11.404
_cell_angle_alpha   113.559
_cell_angle_beta   113.559
_cell_angle_gamma   101.573
_symmetry_Int_Tables_number   1
_cell_volume   1125.636
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.783  0.783  0.000  1.0
  Cs  Cs2  1  0.217  0.217  0.000  1.0
  Cs  Cs3  1  0.168  0.168  0.335  1.0
  Cs  Cs4  1  0.832  0.832  0.665  1.0
  Cs  Cs5  1  0.168  0.832  0.000  1.0
  Cs  Cs6  1  0.832  0.168  0.000  1.0
  Cs  Cs7  1  0.171  0.500  0.671  1.0
  Cs  Cs8  1  0.829  0.500  0.329  1.0
  Cs  Cs9  1  0.500  0.829  0.329  1.0
  Cs  Cs10  1  0.500  0.171  0.671  1.0
  Fe  Fe11  1  0.750  0.250  0.500  1.0
  Fe  Fe12  1  0.250  0.750  0.500  1.0
  Fe  Fe13  1  0.918  0.418  0.836  1.0
  Fe  Fe14  1  0.582  0.082  0.164  1.0
  Fe  Fe15  1  0.918  0.082  0.500  1.0
  Fe  Fe16  1  0.582  0.418  0.500  1.0
  Fe  Fe17  1  0.418  0.582  0.500  1.0
  Fe  Fe18  1  0.082  0.918  0.500  1.0
  Fe  Fe19  1  0.418  0.918  0.836  1.0
  Fe  Fe20  1  0.082  0.582  0.164  1.0
  S  S21  1  0.840  0.185  0.345  1.0
  S  S22  1  0.840  0.495  0.655  1.0
  S  S23  1  0.185  0.840  0.345  1.0
  S  S24  1  0.495  0.840  0.655  1.0
  S  S25  1  0.160  0.815  0.655  1.0
  S  S26  1  0.160  0.505  0.345  1.0
  S  S27  1  0.815  0.160  0.655  1.0
  S  S28  1  0.505  0.160  0.345  1.0
  S  S29  1  0.832  0.832  0.354  1.0
  S  S30  1  0.478  0.478  0.646  1.0
  S  S31  1  0.832  0.478  0.000  1.0
  S  S32  1  0.478  0.832  0.000  1.0
  S  S33  1  0.168  0.168  0.646  1.0
  S  S34  1  0.522  0.522  0.354  1.0
  S  S35  1  0.168  0.522  0.000  1.0
  S  S36  1  0.522  0.168  0.000  1.0
  O  O37  1  0.000  0.000  0.000  1.0
[/CIF]
.