The material described by CsCr5S8 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third Cr site, Cr(3) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Cs(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SCsCr3 trigonal pyramids that share corners with two equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(4)Cr5 trigonal bipyramids, corners with four equivalent S(2)CsCr3 trigonal pyramids, and  an edgeedge with one S(4)Cr5 trigonal bipyramid. In the third S site, S(3) is bonded to one Cs(1) and three equivalent Cr(3) atoms to form distorted SCsCr3 tetrahedra that share corners with three equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(4)Cr5 trigonal bipyramids, corners with two equivalent S(2)CsCr3 trigonal pyramids, edges with two equivalent S(3)CsCr3 tetrahedra, and  an edgeedge with one S(4)Cr5 trigonal bipyramid. In the fourth S site, S(4) is bonded to two equivalent Cr(3) and three equivalent Cr(2) atoms to form distorted SCr5 trigonal bipyramids that share corners with four equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(2)CsCr3 trigonal pyramids,  an edgeedge with one S(3)CsCr3 tetrahedra, edges with four equivalent S(4)Cr5 trigonal bipyramids, and  an edgeedge with one S(2)CsCr3 trigonal pyramid. is represented by the CIF card [CIF]
data_CsCr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.351
_cell_length_b   9.351
_cell_length_c   8.917
_cell_angle_alpha   77.241
_cell_angle_beta   77.241
_cell_angle_gamma   21.652
_symmetry_Int_Tables_number   1
_cell_volume   280.307
_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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.662  0.662  0.013  1.0
  Cr  Cr3  1  0.338  0.338  0.987  1.0
  Cr  Cr4  1  0.705  0.705  0.665  1.0
  Cr  Cr5  1  0.295  0.295  0.335  1.0
  S  S6  1  0.425  0.425  0.152  1.0
  S  S7  1  0.575  0.575  0.848  1.0
  S  S8  1  0.906  0.906  0.852  1.0
  S  S9  1  0.094  0.094  0.148  1.0
  S  S10  1  0.822  0.822  0.489  1.0
  S  S11  1  0.178  0.178  0.511  1.0
  S  S12  1  0.761  0.761  0.157  1.0
  S  S13  1  0.239  0.239  0.843  1.0
[/CIF]
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The material described by CsCr5S8 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third Cr site, Cr(3) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Cs(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SCsCr3 trigonal pyramids that share corners with two equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(4)Cr5 trigonal bipyramids, corners with four equivalent S(2)CsCr3 trigonal pyramids, and  an edgeedge with one S(4)Cr5 trigonal bipyramid. In the third S site, S(3) is bonded to one Cs(1) and three equivalent Cr(3) atoms to form distorted SCsCr3 tetrahedra that share corners with three equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(4)Cr5 trigonal bipyramids, corners with two equivalent S(2)CsCr3 trigonal pyramids, edges with two equivalent S(3)CsCr3 tetrahedra, and  an edgeedge with one S(4)Cr5 trigonal bipyramid. In the fourth S site, S(4) is bonded to two equivalent Cr(3) and three equivalent Cr(2) atoms to form distorted SCr5 trigonal bipyramids that share corners with four equivalent S(3)CsCr3 tetrahedra, corners with four equivalent S(2)CsCr3 trigonal pyramids,  an edgeedge with one S(3)CsCr3 tetrahedra, edges with four equivalent S(4)Cr5 trigonal bipyramids, and  an edgeedge with one S(2)CsCr3 trigonal pyramid. is represented by the CIF card [CIF]
data_CsCr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.351
_cell_length_b   9.351
_cell_length_c   8.917
_cell_angle_alpha   77.241
_cell_angle_beta   77.241
_cell_angle_gamma   21.652
_symmetry_Int_Tables_number   1
_cell_volume   280.307
_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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.662  0.662  0.013  1.0
  Cr  Cr3  1  0.338  0.338  0.987  1.0
  Cr  Cr4  1  0.705  0.705  0.665  1.0
  Cr  Cr5  1  0.295  0.295  0.335  1.0
  S  S6  1  0.425  0.425  0.152  1.0
  S  S7  1  0.575  0.575  0.848  1.0
  S  S8  1  0.906  0.906  0.852  1.0
  S  S9  1  0.094  0.094  0.148  1.0
  S  S10  1  0.822  0.822  0.489  1.0
  S  S11  1  0.178  0.178  0.511  1.0
  S  S12  1  0.761  0.761  0.157  1.0
  S  S13  1  0.239  0.239  0.843  1.0
[/CIF]
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