The compound described by KCeSiS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Ce(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Ce(1), and one Si(1) atom. In the second S site, S(2) is bonded to three equivalent K(1), one Ce(1), and one Si(1) atom to form distorted SK3CeSi trigonal bipyramids that share corners with five equivalent S(4)K2Ce2Si square pyramids, corners with two equivalent S(2)K3CeSi trigonal bipyramids, edges with two equivalent S(4)K2Ce2Si square pyramids, and edges with two equivalent S(2)K3CeSi trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ce(1), and one Si(1) atom. In the fourth S site, S(4) is bonded to two equivalent K(1), two equivalent Ce(1), and one Si(1) atom to form distorted SK2Ce2Si square pyramids that share corners with four equivalent S(4)K2Ce2Si square pyramids, corners with five equivalent S(2)K3CeSi trigonal bipyramids, and edges with two equivalent S(2)K3CeSi trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCeSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.672
_cell_length_b   6.583
_cell_length_c   8.665
_cell_angle_alpha   72.756
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   363.448
_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
  K  K0  1  0.501  0.274  0.933  1.0
  K  K1  1  0.001  0.726  0.067  1.0
  Ce  Ce2  1  0.521  0.233  0.446  1.0
  Ce  Ce3  1  0.021  0.767  0.554  1.0
  Si  Si4  1  0.488  0.785  0.316  1.0
  Si  Si5  1  0.988  0.215  0.684  1.0
  S  S6  1  0.450  0.598  0.562  1.0
  S  S7  1  0.950  0.402  0.438  1.0
  S  S8  1  0.989  0.409  0.837  1.0
  S  S9  1  0.489  0.591  0.163  1.0
  S  S10  1  0.750  0.975  0.286  1.0
  S  S11  1  0.250  0.025  0.714  1.0
  S  S12  1  0.753  0.988  0.731  1.0
  S  S13  1  0.253  0.012  0.269  1.0
[/CIF]
.
The compound described by KCeSiS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Ce(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Ce(1), and one Si(1) atom. In the second S site, S(2) is bonded to three equivalent K(1), one Ce(1), and one Si(1) atom to form distorted SK3CeSi trigonal bipyramids that share corners with five equivalent S(4)K2Ce2Si square pyramids, corners with two equivalent S(2)K3CeSi trigonal bipyramids, edges with two equivalent S(4)K2Ce2Si square pyramids, and edges with two equivalent S(2)K3CeSi trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ce(1), and one Si(1) atom. In the fourth S site, S(4) is bonded to two equivalent K(1), two equivalent Ce(1), and one Si(1) atom to form distorted SK2Ce2Si square pyramids that share corners with four equivalent S(4)K2Ce2Si square pyramids, corners with five equivalent S(2)K3CeSi trigonal bipyramids, and edges with two equivalent S(2)K3CeSi trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCeSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.672
_cell_length_b   6.583
_cell_length_c   8.665
_cell_angle_alpha   72.756
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   363.448
_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
  K  K0  1  0.501  0.274  0.933  1.0
  K  K1  1  0.001  0.726  0.067  1.0
  Ce  Ce2  1  0.521  0.233  0.446  1.0
  Ce  Ce3  1  0.021  0.767  0.554  1.0
  Si  Si4  1  0.488  0.785  0.316  1.0
  Si  Si5  1  0.988  0.215  0.684  1.0
  S  S6  1  0.450  0.598  0.562  1.0
  S  S7  1  0.950  0.402  0.438  1.0
  S  S8  1  0.989  0.409  0.837  1.0
  S  S9  1  0.489  0.591  0.163  1.0
  S  S10  1  0.750  0.975  0.286  1.0
  S  S11  1  0.250  0.025  0.714  1.0
  S  S12  1  0.753  0.988  0.731  1.0
  S  S13  1  0.253  0.012  0.269  1.0
[/CIF]
.