The material structure described by K7(FeS2)5 crystallizes in the monoclinic C2/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) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(3), and three equivalent S(1) atoms. In the third K site, K(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form distorted KS6 octahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with four equivalent Fe(3)S4 tetrahedra,  an edgeedge with one Fe(2)S4 tetrahedra,  an edgeedge with one Fe(3)S4 tetrahedra, and faces with two equivalent K(3)S6 octahedra. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(3), and three equivalent S(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded to one S(3), one S(4), and two equivalent S(5) atoms to form FeS4 tetrahedra that share corners with four equivalent K(3)S6 octahedra,  an edgeedge with one K(3)S6 octahedra,  an edgeedge with one Fe(2)S4 tetrahedra, and  an edgeedge with one Fe(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-67°. In the second Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent K(3)S6 octahedra and edges with two equivalent Fe(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-47°. In the third Fe site, Fe(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form FeS4 tetrahedra that share corners with two equivalent K(3)S6 octahedra,  an edgeedge with one K(3)S6 octahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and  an edgeedge with one Fe(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-68°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a 7-coordinate geometry to two equivalent K(3), three equivalent K(4), and two equivalent Fe(3) atoms. 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), one Fe(2), and one Fe(3) atom. In the third S site, S(1) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Fe(1), and one Fe(2) atom. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(3), one Fe(1), and one Fe(2) atom. In the fifth S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), two equivalent K(4), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_K7(FeS2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.984
_cell_length_b   14.984
_cell_length_c   7.299
_cell_angle_alpha   77.951
_cell_angle_beta   77.951
_cell_angle_gamma   45.539
_symmetry_Int_Tables_number   1
_cell_volume   1139.291
_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  0.107  0.893  0.750  1.0
  K  K1  1  0.893  0.107  0.250  1.0
  K  K2  1  0.327  0.522  0.933  1.0
  K  K3  1  0.478  0.673  0.567  1.0
  K  K4  1  0.673  0.478  0.067  1.0
  K  K5  1  0.522  0.327  0.433  1.0
  K  K6  1  0.882  0.826  0.012  1.0
  K  K7  1  0.174  0.118  0.488  1.0
  K  K8  1  0.118  0.174  0.988  1.0
  K  K9  1  0.826  0.882  0.512  1.0
  K  K10  1  0.828  0.609  0.962  1.0
  K  K11  1  0.391  0.172  0.538  1.0
  K  K12  1  0.172  0.391  0.038  1.0
  K  K13  1  0.609  0.828  0.462  1.0
  Fe  Fe14  1  0.763  0.237  0.750  1.0
  Fe  Fe15  1  0.237  0.763  0.250  1.0
  Fe  Fe16  1  0.834  0.368  0.561  1.0
  Fe  Fe17  1  0.632  0.166  0.939  1.0
  Fe  Fe18  1  0.166  0.632  0.439  1.0
  Fe  Fe19  1  0.368  0.834  0.061  1.0
  Fe  Fe20  1  0.075  0.526  0.509  1.0
  Fe  Fe21  1  0.474  0.925  0.991  1.0
  Fe  Fe22  1  0.925  0.474  0.491  1.0
  Fe  Fe23  1  0.526  0.075  0.009  1.0
  S  S24  1  0.307  0.629  0.509  1.0
  S  S25  1  0.371  0.693  0.991  1.0
  S  S26  1  0.693  0.371  0.491  1.0
  S  S27  1  0.629  0.307  0.009  1.0
  S  S28  1  0.936  0.197  0.782  1.0
  S  S29  1  0.803  0.064  0.718  1.0
  S  S30  1  0.064  0.803  0.218  1.0
  S  S31  1  0.197  0.936  0.282  1.0
  S  S32  1  0.747  0.547  0.672  1.0
  S  S33  1  0.453  0.253  0.828  1.0
  S  S34  1  0.253  0.453  0.328  1.0
  S  S35  1  0.547  0.747  0.172  1.0
  S  S36  1  0.061  0.632  0.711  1.0
  S  S37  1  0.368  0.939  0.789  1.0
  S  S38  1  0.939  0.368  0.289  1.0
  S  S39  1  0.632  0.061  0.211  1.0
  S  S40  1  0.091  0.369  0.665  1.0
  S  S41  1  0.631  0.909  0.835  1.0
  S  S42  1  0.909  0.631  0.335  1.0
  S  S43  1  0.369  0.091  0.165  1.0
[/CIF]
.
The material structure described by K7(FeS2)5 crystallizes in the monoclinic C2/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) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(3), and three equivalent S(1) atoms. In the third K site, K(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form distorted KS6 octahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with four equivalent Fe(3)S4 tetrahedra,  an edgeedge with one Fe(2)S4 tetrahedra,  an edgeedge with one Fe(3)S4 tetrahedra, and faces with two equivalent K(3)S6 octahedra. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(3), and three equivalent S(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded to one S(3), one S(4), and two equivalent S(5) atoms to form FeS4 tetrahedra that share corners with four equivalent K(3)S6 octahedra,  an edgeedge with one K(3)S6 octahedra,  an edgeedge with one Fe(2)S4 tetrahedra, and  an edgeedge with one Fe(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-67°. In the second Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent K(3)S6 octahedra and edges with two equivalent Fe(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-47°. In the third Fe site, Fe(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form FeS4 tetrahedra that share corners with two equivalent K(3)S6 octahedra,  an edgeedge with one K(3)S6 octahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and  an edgeedge with one Fe(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-68°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a 7-coordinate geometry to two equivalent K(3), three equivalent K(4), and two equivalent Fe(3) atoms. 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), one Fe(2), and one Fe(3) atom. In the third S site, S(1) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Fe(1), and one Fe(2) atom. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(3), one Fe(1), and one Fe(2) atom. In the fifth S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), two equivalent K(4), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_K7(FeS2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.984
_cell_length_b   14.984
_cell_length_c   7.299
_cell_angle_alpha   77.951
_cell_angle_beta   77.951
_cell_angle_gamma   45.539
_symmetry_Int_Tables_number   1
_cell_volume   1139.291
_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  0.107  0.893  0.750  1.0
  K  K1  1  0.893  0.107  0.250  1.0
  K  K2  1  0.327  0.522  0.933  1.0
  K  K3  1  0.478  0.673  0.567  1.0
  K  K4  1  0.673  0.478  0.067  1.0
  K  K5  1  0.522  0.327  0.433  1.0
  K  K6  1  0.882  0.826  0.012  1.0
  K  K7  1  0.174  0.118  0.488  1.0
  K  K8  1  0.118  0.174  0.988  1.0
  K  K9  1  0.826  0.882  0.512  1.0
  K  K10  1  0.828  0.609  0.962  1.0
  K  K11  1  0.391  0.172  0.538  1.0
  K  K12  1  0.172  0.391  0.038  1.0
  K  K13  1  0.609  0.828  0.462  1.0
  Fe  Fe14  1  0.763  0.237  0.750  1.0
  Fe  Fe15  1  0.237  0.763  0.250  1.0
  Fe  Fe16  1  0.834  0.368  0.561  1.0
  Fe  Fe17  1  0.632  0.166  0.939  1.0
  Fe  Fe18  1  0.166  0.632  0.439  1.0
  Fe  Fe19  1  0.368  0.834  0.061  1.0
  Fe  Fe20  1  0.075  0.526  0.509  1.0
  Fe  Fe21  1  0.474  0.925  0.991  1.0
  Fe  Fe22  1  0.925  0.474  0.491  1.0
  Fe  Fe23  1  0.526  0.075  0.009  1.0
  S  S24  1  0.307  0.629  0.509  1.0
  S  S25  1  0.371  0.693  0.991  1.0
  S  S26  1  0.693  0.371  0.491  1.0
  S  S27  1  0.629  0.307  0.009  1.0
  S  S28  1  0.936  0.197  0.782  1.0
  S  S29  1  0.803  0.064  0.718  1.0
  S  S30  1  0.064  0.803  0.218  1.0
  S  S31  1  0.197  0.936  0.282  1.0
  S  S32  1  0.747  0.547  0.672  1.0
  S  S33  1  0.453  0.253  0.828  1.0
  S  S34  1  0.253  0.453  0.328  1.0
  S  S35  1  0.547  0.747  0.172  1.0
  S  S36  1  0.061  0.632  0.711  1.0
  S  S37  1  0.368  0.939  0.789  1.0
  S  S38  1  0.939  0.368  0.289  1.0
  S  S39  1  0.632  0.061  0.211  1.0
  S  S40  1  0.091  0.369  0.665  1.0
  S  S41  1  0.631  0.909  0.835  1.0
  S  S42  1  0.909  0.631  0.335  1.0
  S  S43  1  0.369  0.091  0.165  1.0
[/CIF]
.