data_KPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   122.3
_cell_angle_beta   106.45
_cell_angle_gamma   100.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPS3
_chemical_formula_sum   'K2 P2 S6'
_cell_volume   282.72
_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  0.0  0.18  0.64  1.0
  K  K1  1  0.5  0.16  0.0  1.0
  P  P2  1  0.0  0.0  0.8  1.0
  P  P3  1  0.0  0.0  0.49  1.0
  S  S4  1  0.81  0.35  0.13  1.0
  S  S5  1  0.81  0.35  0.87  1.0
  S  S6  1  0.0  0.13  0.0  1.0
  S  S7  1  0.0  0.57  0.0  1.0
  S  S8  1  0.7  0.0  0.51  1.0
  S  S9  1  0.7  0.0  0.78  1.0

data_KPS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.01
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   73.55
_cell_angle_beta   61.15
_cell_angle_gamma   61.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPS3
_chemical_formula_sum   'K2 P2 S6'
_cell_volume   282.72
_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  0.16  0.5  0.84  1.0
  K  K1  1  0.18  -0.0  0.46  1.0
  P  P2  1  0.0  -0.0  0.49  1.0
  P  P3  1  0.0  -0.0  0.8  1.0
  S  S4  1  0.0  0.3  0.51  1.0
  S  S5  1  0.0  0.3  0.78  1.0
  S  S6  1  0.13  -0.0  0.87  1.0
  S  S7  1  0.35  0.19  0.52  1.0
  S  S8  1  0.35  0.19  0.79  1.0
  S  S9  1  0.57  -0.0  0.43  1.0

K K P P S S S S S S
KPS3 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KPS3 cluster. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one P(1), one P(2), one S(2), one S(4), and one S(5) atom. The K(1)-P(1) bond length is 2.15 Å. The K(1)-P(2) bond length is 1.20 Å. The K(1)-S(2) bond length is 2.43 Å. The K(1)-S(4) bond length is 2.61 Å. The K(1)-S(5) bond length is 1.97 Å. In the second K site, K(2) is bonded in a 1-coordinate geometry to one S(1) and one S(6) atom. The K(2)-S(1) bond length is 1.97 Å. The K(2)-S(6) bond length is 2.43 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one K(1), one S(3), and one S(6) atom. The P(1)-S(3) bond length is 1.25 Å. The P(1)-S(6) bond length is 2.16 Å. In the second P site, P(2) is bonded in a single-bond geometry to one K(1) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one K(2), one S(2), and one S(6) atom. The S(1)-S(2) bond length is 1.96 Å. The S(1)-S(6) bond length is 2.20 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one K(1), one S(1), one S(4), and one S(6) atom. The S(2)-S(4) bond length is 1.50 Å. The S(2)-S(6) bond length is 2.15 Å. In the third S site, S(3) is bonded in a single-bond geometry to one P(1) and one S(6) atom. The S(3)-S(6) bond length is 1.99 Å. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one K(1) and one S(2) atom. In the fifth S site, S(5) is bonded in a single-bond geometry to one K(1) and one S(6) atom. The S(5)-S(6) bond length is 1.96 Å. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), one P(1), one S(1), one S(2), one S(3), and one S(5) atom.