The structure described by K3CuP2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(5), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(5), one S(6), one S(7), and two equivalent S(4) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. Cu(1) is bonded in a trigonal planar geometry to one S(3), one S(5), and one S(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form corner-sharing PS4 tetrahedra. In the second P site, P(2) is bonded to one S(1), one S(3), one S(6), and one S(7) atom to form corner-sharing PS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one K(2), two equivalent K(3), and one P(2) atom. In the second S site, S(7) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(3), one Cu(1), and one P(2) atom. In the third S site, S(1) is bonded in a distorted water-like geometry to one K(1), one K(2), one P(1), and one P(2) atom. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to one K(2), four equivalent K(1), and one P(1) atom. In the fifth S site, S(3) is bonded in a 4-coordinate geometry to two equivalent K(3), one Cu(1), and one P(2) atom. In the sixth S site, S(4) is bonded to one K(1), one K(3), two equivalent K(2), and one P(1) atom to form distorted corner-sharing SK4P trigonal bipyramids. In the seventh S site, S(5) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3CuP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   13.412
_cell_length_c   15.364
_cell_angle_alpha   81.416
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1378.041
_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  0.221  0.904  0.473  1.0
  K  K1  1  0.779  0.096  0.527  1.0
  K  K2  1  0.760  0.817  0.301  1.0
  K  K3  1  0.260  0.683  0.699  1.0
  K  K4  1  0.349  0.843  0.072  1.0
  K  K5  1  0.279  0.404  0.473  1.0
  K  K6  1  0.849  0.657  0.928  1.0
  K  K7  1  0.651  0.157  0.928  1.0
  K  K8  1  0.240  0.183  0.699  1.0
  K  K9  1  0.721  0.596  0.527  1.0
  K  K10  1  0.151  0.343  0.072  1.0
  K  K11  1  0.740  0.317  0.301  1.0
  Cu  Cu12  1  0.480  0.434  0.804  1.0
  Cu  Cu13  1  0.980  0.066  0.196  1.0
  Cu  Cu14  1  0.520  0.566  0.196  1.0
  Cu  Cu15  1  0.020  0.934  0.804  1.0
  P  P16  1  0.740  0.332  0.646  1.0
  P  P17  1  1.000  0.386  0.837  1.0
  P  P18  1  0.500  0.886  0.837  1.0
  P  P19  1  0.500  0.114  0.163  1.0
  P  P20  1  0.240  0.168  0.354  1.0
  P  P21  1  0.760  0.832  0.646  1.0
  P  P22  1  0.260  0.668  0.354  1.0
  P  P23  1  0.000  0.614  0.163  1.0
  S  S24  1  0.518  0.913  0.694  1.0
  S  S25  1  0.194  0.647  0.484  1.0
  S  S26  1  0.482  0.087  0.306  1.0
  S  S27  1  0.736  0.417  0.894  1.0
  S  S28  1  0.236  0.083  0.106  1.0
  S  S29  1  0.736  0.188  0.705  1.0
  S  S30  1  0.980  0.093  0.335  1.0
  S  S31  1  0.806  0.353  0.516  1.0
  S  S32  1  0.306  0.147  0.484  1.0
  S  S33  1  0.520  0.593  0.335  1.0
  S  S34  1  0.264  0.812  0.295  1.0
  S  S35  1  0.601  0.253  0.117  1.0
  S  S36  1  0.798  0.506  0.141  1.0
  S  S37  1  0.702  0.006  0.141  1.0
  S  S38  1  0.899  0.753  0.117  1.0
  S  S39  1  0.264  0.583  0.106  1.0
  S  S40  1  0.236  0.312  0.295  1.0
  S  S41  1  0.399  0.747  0.883  1.0
  S  S42  1  0.101  0.247  0.883  1.0
  S  S43  1  0.018  0.587  0.306  1.0
  S  S44  1  0.764  0.688  0.705  1.0
  S  S45  1  0.480  0.407  0.665  1.0
  S  S46  1  0.764  0.917  0.894  1.0
  S  S47  1  0.982  0.413  0.694  1.0
  S  S48  1  0.020  0.907  0.665  1.0
  S  S49  1  0.202  0.494  0.859  1.0
  S  S50  1  0.694  0.853  0.516  1.0
  S  S51  1  0.298  0.994  0.859  1.0
[/CIF]
.
The structure described by K3CuP2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(5), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(5), one S(6), one S(7), and two equivalent S(4) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. Cu(1) is bonded in a trigonal planar geometry to one S(3), one S(5), and one S(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form corner-sharing PS4 tetrahedra. In the second P site, P(2) is bonded to one S(1), one S(3), one S(6), and one S(7) atom to form corner-sharing PS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one K(2), two equivalent K(3), and one P(2) atom. In the second S site, S(7) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(3), one Cu(1), and one P(2) atom. In the third S site, S(1) is bonded in a distorted water-like geometry to one K(1), one K(2), one P(1), and one P(2) atom. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to one K(2), four equivalent K(1), and one P(1) atom. In the fifth S site, S(3) is bonded in a 4-coordinate geometry to two equivalent K(3), one Cu(1), and one P(2) atom. In the sixth S site, S(4) is bonded to one K(1), one K(3), two equivalent K(2), and one P(1) atom to form distorted corner-sharing SK4P trigonal bipyramids. In the seventh S site, S(5) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3CuP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   13.412
_cell_length_c   15.364
_cell_angle_alpha   81.416
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1378.041
_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  0.221  0.904  0.473  1.0
  K  K1  1  0.779  0.096  0.527  1.0
  K  K2  1  0.760  0.817  0.301  1.0
  K  K3  1  0.260  0.683  0.699  1.0
  K  K4  1  0.349  0.843  0.072  1.0
  K  K5  1  0.279  0.404  0.473  1.0
  K  K6  1  0.849  0.657  0.928  1.0
  K  K7  1  0.651  0.157  0.928  1.0
  K  K8  1  0.240  0.183  0.699  1.0
  K  K9  1  0.721  0.596  0.527  1.0
  K  K10  1  0.151  0.343  0.072  1.0
  K  K11  1  0.740  0.317  0.301  1.0
  Cu  Cu12  1  0.480  0.434  0.804  1.0
  Cu  Cu13  1  0.980  0.066  0.196  1.0
  Cu  Cu14  1  0.520  0.566  0.196  1.0
  Cu  Cu15  1  0.020  0.934  0.804  1.0
  P  P16  1  0.740  0.332  0.646  1.0
  P  P17  1  1.000  0.386  0.837  1.0
  P  P18  1  0.500  0.886  0.837  1.0
  P  P19  1  0.500  0.114  0.163  1.0
  P  P20  1  0.240  0.168  0.354  1.0
  P  P21  1  0.760  0.832  0.646  1.0
  P  P22  1  0.260  0.668  0.354  1.0
  P  P23  1  0.000  0.614  0.163  1.0
  S  S24  1  0.518  0.913  0.694  1.0
  S  S25  1  0.194  0.647  0.484  1.0
  S  S26  1  0.482  0.087  0.306  1.0
  S  S27  1  0.736  0.417  0.894  1.0
  S  S28  1  0.236  0.083  0.106  1.0
  S  S29  1  0.736  0.188  0.705  1.0
  S  S30  1  0.980  0.093  0.335  1.0
  S  S31  1  0.806  0.353  0.516  1.0
  S  S32  1  0.306  0.147  0.484  1.0
  S  S33  1  0.520  0.593  0.335  1.0
  S  S34  1  0.264  0.812  0.295  1.0
  S  S35  1  0.601  0.253  0.117  1.0
  S  S36  1  0.798  0.506  0.141  1.0
  S  S37  1  0.702  0.006  0.141  1.0
  S  S38  1  0.899  0.753  0.117  1.0
  S  S39  1  0.264  0.583  0.106  1.0
  S  S40  1  0.236  0.312  0.295  1.0
  S  S41  1  0.399  0.747  0.883  1.0
  S  S42  1  0.101  0.247  0.883  1.0
  S  S43  1  0.018  0.587  0.306  1.0
  S  S44  1  0.764  0.688  0.705  1.0
  S  S45  1  0.480  0.407  0.665  1.0
  S  S46  1  0.764  0.917  0.894  1.0
  S  S47  1  0.982  0.413  0.694  1.0
  S  S48  1  0.020  0.907  0.665  1.0
  S  S49  1  0.202  0.494  0.859  1.0
  S  S50  1  0.694  0.853  0.516  1.0
  S  S51  1  0.298  0.994  0.859  1.0
[/CIF]
.