The structure described by K2PS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent S(4), two equivalent S(6), and three equivalent S(5) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one P(2), one S(1), one S(2), one S(3), one S(4), one S(5), and two equivalent S(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4), one S(5), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one K(4), one S(1), one S(2), and one S(3) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(1), and one P(2) atom. In the second S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(3), and one P(1) atom. In the third S site, S(5) is bonded in a 5-coordinate geometry to one K(4), three equivalent K(3), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(3), two equivalent K(4), and one P(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. In the sixth S site, S(2) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. is represented by the CIF file [CIF]
data_K2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.083
_cell_length_b   8.517
_cell_length_c   13.488
_cell_angle_alpha   88.474
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1387.599
_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  0.736  0.224  0.088  1.0
  K  K1  1  0.236  0.276  0.912  1.0
  K  K2  1  0.264  0.776  0.912  1.0
  K  K3  1  0.764  0.724  0.088  1.0
  K  K4  1  0.431  0.839  0.177  1.0
  K  K5  1  0.931  0.661  0.823  1.0
  K  K6  1  0.569  0.161  0.823  1.0
  K  K7  1  0.069  0.339  0.177  1.0
  K  K8  1  0.303  0.640  0.565  1.0
  K  K9  1  0.803  0.860  0.435  1.0
  K  K10  1  0.697  0.360  0.435  1.0
  K  K11  1  0.197  0.140  0.565  1.0
  K  K12  1  0.113  0.785  0.298  1.0
  K  K13  1  0.613  0.715  0.702  1.0
  K  K14  1  0.887  0.215  0.702  1.0
  K  K15  1  0.387  0.285  0.298  1.0
  P  P16  1  0.495  0.928  0.429  1.0
  P  P17  1  0.995  0.572  0.571  1.0
  P  P18  1  0.505  0.072  0.571  1.0
  P  P19  1  0.005  0.428  0.429  1.0
  P  P20  1  0.031  0.937  0.071  1.0
  P  P21  1  0.531  0.563  0.929  1.0
  P  P22  1  0.969  0.063  0.929  1.0
  P  P23  1  0.469  0.437  0.071  1.0
  S  S24  1  0.313  0.519  0.095  1.0
  S  S25  1  0.813  0.981  0.905  1.0
  S  S26  1  0.687  0.481  0.905  1.0
  S  S27  1  0.187  0.019  0.095  1.0
  S  S28  1  0.030  0.702  0.045  1.0
  S  S29  1  0.530  0.798  0.955  1.0
  S  S30  1  0.970  0.298  0.955  1.0
  S  S31  1  0.470  0.202  0.045  1.0
  S  S32  1  0.575  0.498  0.182  1.0
  S  S33  1  0.075  0.002  0.818  1.0
  S  S34  1  0.425  0.502  0.818  1.0
  S  S35  1  0.925  0.998  0.182  1.0
  S  S36  1  0.406  0.963  0.674  1.0
  S  S37  1  0.906  0.537  0.326  1.0
  S  S38  1  0.594  0.037  0.326  1.0
  S  S39  1  0.094  0.463  0.674  1.0
  S  S40  1  0.045  0.794  0.536  1.0
  S  S41  1  0.545  0.706  0.464  1.0
  S  S42  1  0.955  0.206  0.464  1.0
  S  S43  1  0.455  0.294  0.536  1.0
  S  S44  1  0.332  0.939  0.390  1.0
  S  S45  1  0.832  0.561  0.610  1.0
  S  S46  1  0.668  0.061  0.610  1.0
  S  S47  1  0.168  0.439  0.390  1.0
[/CIF]
.
The structure described by K2PS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent S(4), two equivalent S(6), and three equivalent S(5) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one P(2), one S(1), one S(2), one S(3), one S(4), one S(5), and two equivalent S(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4), one S(5), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one K(4), one S(1), one S(2), and one S(3) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(1), and one P(2) atom. In the second S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(3), and one P(1) atom. In the third S site, S(5) is bonded in a 5-coordinate geometry to one K(4), three equivalent K(3), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(3), two equivalent K(4), and one P(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. In the sixth S site, S(2) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. is represented by the CIF file [CIF]
data_K2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.083
_cell_length_b   8.517
_cell_length_c   13.488
_cell_angle_alpha   88.474
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1387.599
_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  0.736  0.224  0.088  1.0
  K  K1  1  0.236  0.276  0.912  1.0
  K  K2  1  0.264  0.776  0.912  1.0
  K  K3  1  0.764  0.724  0.088  1.0
  K  K4  1  0.431  0.839  0.177  1.0
  K  K5  1  0.931  0.661  0.823  1.0
  K  K6  1  0.569  0.161  0.823  1.0
  K  K7  1  0.069  0.339  0.177  1.0
  K  K8  1  0.303  0.640  0.565  1.0
  K  K9  1  0.803  0.860  0.435  1.0
  K  K10  1  0.697  0.360  0.435  1.0
  K  K11  1  0.197  0.140  0.565  1.0
  K  K12  1  0.113  0.785  0.298  1.0
  K  K13  1  0.613  0.715  0.702  1.0
  K  K14  1  0.887  0.215  0.702  1.0
  K  K15  1  0.387  0.285  0.298  1.0
  P  P16  1  0.495  0.928  0.429  1.0
  P  P17  1  0.995  0.572  0.571  1.0
  P  P18  1  0.505  0.072  0.571  1.0
  P  P19  1  0.005  0.428  0.429  1.0
  P  P20  1  0.031  0.937  0.071  1.0
  P  P21  1  0.531  0.563  0.929  1.0
  P  P22  1  0.969  0.063  0.929  1.0
  P  P23  1  0.469  0.437  0.071  1.0
  S  S24  1  0.313  0.519  0.095  1.0
  S  S25  1  0.813  0.981  0.905  1.0
  S  S26  1  0.687  0.481  0.905  1.0
  S  S27  1  0.187  0.019  0.095  1.0
  S  S28  1  0.030  0.702  0.045  1.0
  S  S29  1  0.530  0.798  0.955  1.0
  S  S30  1  0.970  0.298  0.955  1.0
  S  S31  1  0.470  0.202  0.045  1.0
  S  S32  1  0.575  0.498  0.182  1.0
  S  S33  1  0.075  0.002  0.818  1.0
  S  S34  1  0.425  0.502  0.818  1.0
  S  S35  1  0.925  0.998  0.182  1.0
  S  S36  1  0.406  0.963  0.674  1.0
  S  S37  1  0.906  0.537  0.326  1.0
  S  S38  1  0.594  0.037  0.326  1.0
  S  S39  1  0.094  0.463  0.674  1.0
  S  S40  1  0.045  0.794  0.536  1.0
  S  S41  1  0.545  0.706  0.464  1.0
  S  S42  1  0.955  0.206  0.464  1.0
  S  S43  1  0.455  0.294  0.536  1.0
  S  S44  1  0.332  0.939  0.390  1.0
  S  S45  1  0.832  0.561  0.610  1.0
  S  S46  1  0.668  0.061  0.610  1.0
  S  S47  1  0.168  0.439  0.390  1.0
[/CIF]
.