The material described by K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent K sites. In the first K site, K(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. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. As(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 to one K(3), two equivalent K(1), two equivalent K(2), and one As(1) atom to form edge-sharing SK5As octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent K(3), and one As(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one As(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3AsS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.256
_cell_length_b   9.522
_cell_length_c   10.815
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   953.141
_cell_formula_units_Z   4
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  0.942  0.704  0.008  1.0
  K  K1  1  0.058  0.296  0.508  1.0
  K  K2  1  0.558  0.204  0.508  1.0
  K  K3  1  0.442  0.796  0.008  1.0
  K  K4  1  0.945  0.701  0.418  1.0
  K  K5  1  0.055  0.299  0.918  1.0
  K  K6  1  0.555  0.201  0.918  1.0
  K  K7  1  0.445  0.799  0.418  1.0
  K  K8  1  0.639  0.419  0.220  1.0
  K  K9  1  0.361  0.581  0.720  1.0
  K  K10  1  0.861  0.919  0.720  1.0
  K  K11  1  0.139  0.081  0.220  1.0
  As  As12  1  0.721  0.981  0.211  1.0
  As  As13  1  0.279  0.019  0.711  1.0
  As  As14  1  0.779  0.481  0.711  1.0
  As  As15  1  0.221  0.519  0.211  1.0
  S  S16  1  0.690  0.753  0.214  1.0
  S  S17  1  0.310  0.247  0.714  1.0
  S  S18  1  0.810  0.253  0.714  1.0
  S  S19  1  0.190  0.747  0.214  1.0
  S  S20  1  0.839  0.036  0.042  1.0
  S  S21  1  0.161  0.964  0.542  1.0
  S  S22  1  0.661  0.536  0.542  1.0
  S  S23  1  0.339  0.464  0.042  1.0
  S  S24  1  0.509  0.088  0.212  1.0
  S  S25  1  0.491  0.912  0.712  1.0
  S  S26  1  0.991  0.588  0.712  1.0
  S  S27  1  0.009  0.412  0.212  1.0
  S  S28  1  0.840  0.042  0.379  1.0
  S  S29  1  0.160  0.958  0.879  1.0
  S  S30  1  0.660  0.542  0.879  1.0
  S  S31  1  0.340  0.458  0.379  1.0
[/CIF]
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The material described by K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent K sites. In the first K site, K(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. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. As(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 to one K(3), two equivalent K(1), two equivalent K(2), and one As(1) atom to form edge-sharing SK5As octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent K(3), and one As(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one As(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3AsS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.256
_cell_length_b   9.522
_cell_length_c   10.815
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   953.141
_cell_formula_units_Z   4
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  0.942  0.704  0.008  1.0
  K  K1  1  0.058  0.296  0.508  1.0
  K  K2  1  0.558  0.204  0.508  1.0
  K  K3  1  0.442  0.796  0.008  1.0
  K  K4  1  0.945  0.701  0.418  1.0
  K  K5  1  0.055  0.299  0.918  1.0
  K  K6  1  0.555  0.201  0.918  1.0
  K  K7  1  0.445  0.799  0.418  1.0
  K  K8  1  0.639  0.419  0.220  1.0
  K  K9  1  0.361  0.581  0.720  1.0
  K  K10  1  0.861  0.919  0.720  1.0
  K  K11  1  0.139  0.081  0.220  1.0
  As  As12  1  0.721  0.981  0.211  1.0
  As  As13  1  0.279  0.019  0.711  1.0
  As  As14  1  0.779  0.481  0.711  1.0
  As  As15  1  0.221  0.519  0.211  1.0
  S  S16  1  0.690  0.753  0.214  1.0
  S  S17  1  0.310  0.247  0.714  1.0
  S  S18  1  0.810  0.253  0.714  1.0
  S  S19  1  0.190  0.747  0.214  1.0
  S  S20  1  0.839  0.036  0.042  1.0
  S  S21  1  0.161  0.964  0.542  1.0
  S  S22  1  0.661  0.536  0.542  1.0
  S  S23  1  0.339  0.464  0.042  1.0
  S  S24  1  0.509  0.088  0.212  1.0
  S  S25  1  0.491  0.912  0.712  1.0
  S  S26  1  0.991  0.588  0.712  1.0
  S  S27  1  0.009  0.412  0.212  1.0
  S  S28  1  0.840  0.042  0.379  1.0
  S  S29  1  0.160  0.958  0.879  1.0
  S  S30  1  0.660  0.542  0.879  1.0
  S  S31  1  0.340  0.458  0.379  1.0
[/CIF]
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