The material described by CsK5Zn4Sn5S17 crystallizes in the tetragonal I-4m2 space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent S(3) atoms. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Zn(1) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra and corners with three equivalent Sn(1)S4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share  a cornercorner with one Sn(2)S4 tetrahedra and corners with three equivalent Zn(1)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent S(3) atoms to form corner-sharing SnS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Cs(1), one Sn(1), and one Sn(2) atom. In the second S site, S(4) is bonded to four equivalent Zn(1) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(1) is bonded to one K(2), two equivalent K(1), one Zn(1), and one Sn(1) atom to form distorted SK3ZnSn trigonal bipyramids that share  a cornercorner with one S(4)Zn4 tetrahedra, corners with seven equivalent S(1)K3ZnSn trigonal bipyramids, and edges with four equivalent S(1)K3ZnSn trigonal bipyramids. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent K(1), one Zn(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_CsK5Zn4Sn5S17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.021
_cell_length_b   11.021
_cell_length_c   11.021
_cell_angle_alpha   101.164
_cell_angle_beta   101.164
_cell_angle_gamma   127.789
_symmetry_Int_Tables_number   1
_cell_volume   949.884
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.761  0.761  0.521  1.0
  K  K2  1  0.761  0.239  0.000  1.0
  K  K3  1  0.239  0.239  0.479  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.239  0.761  0.000  1.0
  Zn  Zn6  1  0.278  0.139  0.139  1.0
  Zn  Zn7  1  0.861  0.722  0.861  1.0
  Zn  Zn8  1  0.001  0.139  0.861  1.0
  Zn  Zn9  1  0.861  0.999  0.139  1.0
  Sn  Sn10  1  0.224  0.448  0.224  1.0
  Sn  Sn11  1  0.250  0.750  0.500  1.0
  Sn  Sn12  1  0.224  1.000  0.776  1.0
  Sn  Sn13  1  0.552  0.776  0.776  1.0
  Sn  Sn14  1  0.000  0.776  0.224  1.0
  S  S15  1  0.139  0.145  0.721  1.0
  S  S16  1  0.990  0.272  0.281  1.0
  S  S17  1  0.855  0.576  0.994  1.0
  S  S18  1  0.424  0.145  0.006  1.0
  S  S19  1  0.855  0.861  0.279  1.0
  S  S20  1  0.990  0.709  0.719  1.0
  S  S21  1  0.728  0.010  0.719  1.0
  S  S22  1  0.394  0.751  0.357  1.0
  S  S23  1  0.963  0.606  0.357  1.0
  S  S24  1  0.424  0.418  0.279  1.0
  S  S25  1  0.394  0.037  0.643  1.0
  S  S26  1  0.249  0.606  0.643  1.0
  S  S27  1  0.139  0.418  0.994  1.0
  S  S28  1  0.582  0.861  0.006  1.0
  S  S29  1  0.291  0.010  0.281  1.0
  S  S30  1  0.000  0.000  0.000  1.0
  S  S31  1  0.582  0.576  0.721  1.0
[/CIF]
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The material described by CsK5Zn4Sn5S17 crystallizes in the tetragonal I-4m2 space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent S(3) atoms. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Zn(1) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra and corners with three equivalent Sn(1)S4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share  a cornercorner with one Sn(2)S4 tetrahedra and corners with three equivalent Zn(1)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent S(3) atoms to form corner-sharing SnS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Cs(1), one Sn(1), and one Sn(2) atom. In the second S site, S(4) is bonded to four equivalent Zn(1) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(1) is bonded to one K(2), two equivalent K(1), one Zn(1), and one Sn(1) atom to form distorted SK3ZnSn trigonal bipyramids that share  a cornercorner with one S(4)Zn4 tetrahedra, corners with seven equivalent S(1)K3ZnSn trigonal bipyramids, and edges with four equivalent S(1)K3ZnSn trigonal bipyramids. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent K(1), one Zn(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_CsK5Zn4Sn5S17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.021
_cell_length_b   11.021
_cell_length_c   11.021
_cell_angle_alpha   101.164
_cell_angle_beta   101.164
_cell_angle_gamma   127.789
_symmetry_Int_Tables_number   1
_cell_volume   949.884
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.761  0.761  0.521  1.0
  K  K2  1  0.761  0.239  0.000  1.0
  K  K3  1  0.239  0.239  0.479  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.239  0.761  0.000  1.0
  Zn  Zn6  1  0.278  0.139  0.139  1.0
  Zn  Zn7  1  0.861  0.722  0.861  1.0
  Zn  Zn8  1  0.001  0.139  0.861  1.0
  Zn  Zn9  1  0.861  0.999  0.139  1.0
  Sn  Sn10  1  0.224  0.448  0.224  1.0
  Sn  Sn11  1  0.250  0.750  0.500  1.0
  Sn  Sn12  1  0.224  1.000  0.776  1.0
  Sn  Sn13  1  0.552  0.776  0.776  1.0
  Sn  Sn14  1  0.000  0.776  0.224  1.0
  S  S15  1  0.139  0.145  0.721  1.0
  S  S16  1  0.990  0.272  0.281  1.0
  S  S17  1  0.855  0.576  0.994  1.0
  S  S18  1  0.424  0.145  0.006  1.0
  S  S19  1  0.855  0.861  0.279  1.0
  S  S20  1  0.990  0.709  0.719  1.0
  S  S21  1  0.728  0.010  0.719  1.0
  S  S22  1  0.394  0.751  0.357  1.0
  S  S23  1  0.963  0.606  0.357  1.0
  S  S24  1  0.424  0.418  0.279  1.0
  S  S25  1  0.394  0.037  0.643  1.0
  S  S26  1  0.249  0.606  0.643  1.0
  S  S27  1  0.139  0.418  0.994  1.0
  S  S28  1  0.582  0.861  0.006  1.0
  S  S29  1  0.291  0.010  0.281  1.0
  S  S30  1  0.000  0.000  0.000  1.0
  S  S31  1  0.582  0.576  0.721  1.0
[/CIF]
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