The material structure described by KAuSnS3 crystallizes in the tetragonal P4cc space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent S(3) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(3) atoms. Au(1) is bonded in a distorted linear geometry to one S(2) and one S(3) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing SnS4 tetrahedra. In the second Sn site, Sn(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form edge-sharing SnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(2) is bonded in a rectangular see-saw-like geometry to one K(2), one K(3), one Au(1), and one Sn(1) atom. In the second S site, S(3) is bonded in a 5-coordinate geometry to one K(1), one K(3), one K(4), one Au(1), and one Sn(2) atom. In the third S site, S(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(4), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_KSnAuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   8.293
_cell_length_c   19.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1344.879
_cell_formula_units_Z   8
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  0.000  0.000  0.401  1.0
  K  K1  1  0.000  0.000  0.901  1.0
  K  K2  1  0.000  0.000  0.599  1.0
  K  K3  1  0.000  0.000  0.099  1.0
  K  K4  1  0.500  0.500  0.242  1.0
  K  K5  1  0.500  0.500  0.742  1.0
  K  K6  1  0.500  0.500  0.453  1.0
  K  K7  1  0.500  0.500  0.953  1.0
  Sn  Sn8  1  0.000  0.500  0.089  1.0
  Sn  Sn9  1  0.500  0.000  0.089  1.0
  Sn  Sn10  1  0.000  0.500  0.589  1.0
  Sn  Sn11  1  0.500  0.000  0.589  1.0
  Sn  Sn12  1  0.000  0.500  0.912  1.0
  Sn  Sn13  1  0.500  0.000  0.912  1.0
  Sn  Sn14  1  0.000  0.500  0.412  1.0
  Sn  Sn15  1  0.500  0.000  0.412  1.0
  Au  Au16  1  0.002  0.685  0.250  1.0
  Au  Au17  1  0.998  0.315  0.250  1.0
  Au  Au18  1  0.315  0.002  0.250  1.0
  Au  Au19  1  0.685  0.998  0.250  1.0
  Au  Au20  1  0.998  0.685  0.750  1.0
  Au  Au21  1  0.002  0.315  0.750  1.0
  Au  Au22  1  0.685  0.002  0.750  1.0
  Au  Au23  1  0.315  0.998  0.750  1.0
  S  S24  1  0.150  0.658  1.000  1.0
  S  S25  1  0.850  0.342  1.000  1.0
  S  S26  1  0.342  0.150  1.000  1.0
  S  S27  1  0.658  0.850  1.000  1.0
  S  S28  1  0.850  0.658  0.500  1.0
  S  S29  1  0.150  0.342  0.500  1.0
  S  S30  1  0.658  0.150  0.500  1.0
  S  S31  1  0.342  0.850  0.500  1.0
  S  S32  1  0.171  0.323  0.155  1.0
  S  S33  1  0.829  0.677  0.155  1.0
  S  S34  1  0.677  0.171  0.155  1.0
  S  S35  1  0.323  0.829  0.155  1.0
  S  S36  1  0.829  0.323  0.655  1.0
  S  S37  1  0.171  0.677  0.655  1.0
  S  S38  1  0.323  0.171  0.655  1.0
  S  S39  1  0.677  0.829  0.655  1.0
  S  S40  1  0.825  0.675  0.846  1.0
  S  S41  1  0.175  0.325  0.846  1.0
  S  S42  1  0.325  0.825  0.846  1.0
  S  S43  1  0.675  0.175  0.846  1.0
  S  S44  1  0.175  0.675  0.346  1.0
  S  S45  1  0.825  0.325  0.346  1.0
  S  S46  1  0.675  0.825  0.346  1.0
  S  S47  1  0.325  0.175  0.346  1.0
[/CIF]
.
The material structure described by KAuSnS3 crystallizes in the tetragonal P4cc space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent S(3) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(3) atoms. Au(1) is bonded in a distorted linear geometry to one S(2) and one S(3) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing SnS4 tetrahedra. In the second Sn site, Sn(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form edge-sharing SnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(2) is bonded in a rectangular see-saw-like geometry to one K(2), one K(3), one Au(1), and one Sn(1) atom. In the second S site, S(3) is bonded in a 5-coordinate geometry to one K(1), one K(3), one K(4), one Au(1), and one Sn(2) atom. In the third S site, S(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(4), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_KSnAuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   8.293
_cell_length_c   19.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1344.879
_cell_formula_units_Z   8
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  0.000  0.000  0.401  1.0
  K  K1  1  0.000  0.000  0.901  1.0
  K  K2  1  0.000  0.000  0.599  1.0
  K  K3  1  0.000  0.000  0.099  1.0
  K  K4  1  0.500  0.500  0.242  1.0
  K  K5  1  0.500  0.500  0.742  1.0
  K  K6  1  0.500  0.500  0.453  1.0
  K  K7  1  0.500  0.500  0.953  1.0
  Sn  Sn8  1  0.000  0.500  0.089  1.0
  Sn  Sn9  1  0.500  0.000  0.089  1.0
  Sn  Sn10  1  0.000  0.500  0.589  1.0
  Sn  Sn11  1  0.500  0.000  0.589  1.0
  Sn  Sn12  1  0.000  0.500  0.912  1.0
  Sn  Sn13  1  0.500  0.000  0.912  1.0
  Sn  Sn14  1  0.000  0.500  0.412  1.0
  Sn  Sn15  1  0.500  0.000  0.412  1.0
  Au  Au16  1  0.002  0.685  0.250  1.0
  Au  Au17  1  0.998  0.315  0.250  1.0
  Au  Au18  1  0.315  0.002  0.250  1.0
  Au  Au19  1  0.685  0.998  0.250  1.0
  Au  Au20  1  0.998  0.685  0.750  1.0
  Au  Au21  1  0.002  0.315  0.750  1.0
  Au  Au22  1  0.685  0.002  0.750  1.0
  Au  Au23  1  0.315  0.998  0.750  1.0
  S  S24  1  0.150  0.658  1.000  1.0
  S  S25  1  0.850  0.342  1.000  1.0
  S  S26  1  0.342  0.150  1.000  1.0
  S  S27  1  0.658  0.850  1.000  1.0
  S  S28  1  0.850  0.658  0.500  1.0
  S  S29  1  0.150  0.342  0.500  1.0
  S  S30  1  0.658  0.150  0.500  1.0
  S  S31  1  0.342  0.850  0.500  1.0
  S  S32  1  0.171  0.323  0.155  1.0
  S  S33  1  0.829  0.677  0.155  1.0
  S  S34  1  0.677  0.171  0.155  1.0
  S  S35  1  0.323  0.829  0.155  1.0
  S  S36  1  0.829  0.323  0.655  1.0
  S  S37  1  0.171  0.677  0.655  1.0
  S  S38  1  0.323  0.171  0.655  1.0
  S  S39  1  0.677  0.829  0.655  1.0
  S  S40  1  0.825  0.675  0.846  1.0
  S  S41  1  0.175  0.325  0.846  1.0
  S  S42  1  0.325  0.825  0.846  1.0
  S  S43  1  0.675  0.175  0.846  1.0
  S  S44  1  0.175  0.675  0.346  1.0
  S  S45  1  0.825  0.325  0.346  1.0
  S  S46  1  0.675  0.825  0.346  1.0
  S  S47  1  0.325  0.175  0.346  1.0
[/CIF]
.