The structure described by Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(1)CsS4 tetrahedra, corners with two equivalent Fe(2)CsS4 tetrahedra, and  an edgeedge with one Cs(4)S4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to one Cs(1), one S(1), one S(4), and two equivalent S(2) atoms to form distorted FeCsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(1)CsS4 tetrahedra, edges with two equivalent Fe(1)CsS4 tetrahedra, and  a faceface with one Fe(2)CsS4 tetrahedra. In the second Fe site, Fe(1) is bonded to one Cs(1), one S(2), one S(3), and two equivalent S(1) atoms to form distorted FeCsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(2)CsS4 tetrahedra, edges with two equivalent Fe(2)CsS4 tetrahedra, and  a faceface with one Fe(1)CsS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one Fe(1), and two equivalent Fe(2) atoms. In the third S site, S(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cs7(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.473
_cell_length_b   10.473
_cell_length_c   16.890
_cell_angle_alpha   64.729
_cell_angle_beta   64.729
_cell_angle_gamma   49.453
_symmetry_Int_Tables_number   1
_cell_volume   1242.618
_cell_formula_units_Z   2
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  0.233  0.767  0.750  1.0
  Cs  Cs1  1  0.767  0.233  0.250  1.0
  Cs  Cs2  1  0.243  0.747  0.989  1.0
  Cs  Cs3  1  0.253  0.757  0.511  1.0
  Cs  Cs4  1  0.757  0.253  0.011  1.0
  Cs  Cs5  1  0.747  0.243  0.489  1.0
  Cs  Cs6  1  0.014  0.518  0.608  1.0
  Cs  Cs7  1  0.482  0.986  0.892  1.0
  Cs  Cs8  1  0.986  0.482  0.392  1.0
  Cs  Cs9  1  0.518  0.014  0.108  1.0
  Cs  Cs10  1  0.011  0.493  0.862  1.0
  Cs  Cs11  1  0.507  0.989  0.638  1.0
  Cs  Cs12  1  0.989  0.507  0.138  1.0
  Cs  Cs13  1  0.493  0.011  0.362  1.0
  Fe  Fe14  1  0.667  0.447  0.665  1.0
  Fe  Fe15  1  0.553  0.333  0.835  1.0
  Fe  Fe16  1  0.333  0.553  0.335  1.0
  Fe  Fe17  1  0.447  0.667  0.165  1.0
  Fe  Fe18  1  0.913  0.199  0.777  1.0
  Fe  Fe19  1  0.801  0.087  0.723  1.0
  Fe  Fe20  1  0.087  0.801  0.223  1.0
  Fe  Fe21  1  0.199  0.913  0.277  1.0
  S  S22  1  0.673  0.488  0.791  1.0
  S  S23  1  0.512  0.327  0.709  1.0
  S  S24  1  0.327  0.512  0.209  1.0
  S  S25  1  0.488  0.673  0.291  1.0
  S  S26  1  0.957  0.209  0.625  1.0
  S  S27  1  0.791  0.043  0.875  1.0
  S  S28  1  0.043  0.791  0.375  1.0
  S  S29  1  0.209  0.957  0.125  1.0
  S  S30  1  0.679  0.597  0.053  1.0
  S  S31  1  0.403  0.321  0.447  1.0
  S  S32  1  0.321  0.403  0.947  1.0
  S  S33  1  0.597  0.679  0.553  1.0
  S  S34  1  0.882  0.859  0.686  1.0
  S  S35  1  0.141  0.118  0.814  1.0
  S  S36  1  0.118  0.141  0.314  1.0
  S  S37  1  0.859  0.882  0.186  1.0
[/CIF]
.
The structure described by Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(1)CsS4 tetrahedra, corners with two equivalent Fe(2)CsS4 tetrahedra, and  an edgeedge with one Cs(4)S4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to one Cs(1), one S(1), one S(4), and two equivalent S(2) atoms to form distorted FeCsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(1)CsS4 tetrahedra, edges with two equivalent Fe(1)CsS4 tetrahedra, and  a faceface with one Fe(2)CsS4 tetrahedra. In the second Fe site, Fe(1) is bonded to one Cs(1), one S(2), one S(3), and two equivalent S(1) atoms to form distorted FeCsS4 tetrahedra that share corners with two equivalent Cs(4)S4 tetrahedra, corners with two equivalent Fe(2)CsS4 tetrahedra, edges with two equivalent Fe(2)CsS4 tetrahedra, and  a faceface with one Fe(1)CsS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one Fe(1), and two equivalent Fe(2) atoms. In the third S site, S(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cs7(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.473
_cell_length_b   10.473
_cell_length_c   16.890
_cell_angle_alpha   64.729
_cell_angle_beta   64.729
_cell_angle_gamma   49.453
_symmetry_Int_Tables_number   1
_cell_volume   1242.618
_cell_formula_units_Z   2
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  0.233  0.767  0.750  1.0
  Cs  Cs1  1  0.767  0.233  0.250  1.0
  Cs  Cs2  1  0.243  0.747  0.989  1.0
  Cs  Cs3  1  0.253  0.757  0.511  1.0
  Cs  Cs4  1  0.757  0.253  0.011  1.0
  Cs  Cs5  1  0.747  0.243  0.489  1.0
  Cs  Cs6  1  0.014  0.518  0.608  1.0
  Cs  Cs7  1  0.482  0.986  0.892  1.0
  Cs  Cs8  1  0.986  0.482  0.392  1.0
  Cs  Cs9  1  0.518  0.014  0.108  1.0
  Cs  Cs10  1  0.011  0.493  0.862  1.0
  Cs  Cs11  1  0.507  0.989  0.638  1.0
  Cs  Cs12  1  0.989  0.507  0.138  1.0
  Cs  Cs13  1  0.493  0.011  0.362  1.0
  Fe  Fe14  1  0.667  0.447  0.665  1.0
  Fe  Fe15  1  0.553  0.333  0.835  1.0
  Fe  Fe16  1  0.333  0.553  0.335  1.0
  Fe  Fe17  1  0.447  0.667  0.165  1.0
  Fe  Fe18  1  0.913  0.199  0.777  1.0
  Fe  Fe19  1  0.801  0.087  0.723  1.0
  Fe  Fe20  1  0.087  0.801  0.223  1.0
  Fe  Fe21  1  0.199  0.913  0.277  1.0
  S  S22  1  0.673  0.488  0.791  1.0
  S  S23  1  0.512  0.327  0.709  1.0
  S  S24  1  0.327  0.512  0.209  1.0
  S  S25  1  0.488  0.673  0.291  1.0
  S  S26  1  0.957  0.209  0.625  1.0
  S  S27  1  0.791  0.043  0.875  1.0
  S  S28  1  0.043  0.791  0.375  1.0
  S  S29  1  0.209  0.957  0.125  1.0
  S  S30  1  0.679  0.597  0.053  1.0
  S  S31  1  0.403  0.321  0.447  1.0
  S  S32  1  0.321  0.403  0.947  1.0
  S  S33  1  0.597  0.679  0.553  1.0
  S  S34  1  0.882  0.859  0.686  1.0
  S  S35  1  0.141  0.118  0.814  1.0
  S  S36  1  0.118  0.141  0.314  1.0
  S  S37  1  0.859  0.882  0.186  1.0
[/CIF]
.