The material structure described by K3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(3), and three equivalent S(1) atoms. In the second K site, K(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted KS6 octahedra that share corners with eight equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, and faces with two equivalent K(2)S6 octahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent K(2)S6 octahedra,  an edgeedge with one K(2)S6 octahedra, and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-64°. There are three inequivalent S sites. In the first S site, S(3) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a 7-coordinate geometry to two equivalent K(2), three equivalent K(1), and two equivalent Fe(1) atoms. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   10.798
_cell_length_c   11.722
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   913.210
_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  0.064  0.425  0.139  1.0
  K  K1  1  0.564  0.075  0.361  1.0
  K  K2  1  0.936  0.925  0.861  1.0
  K  K3  1  0.436  0.575  0.639  1.0
  K  K4  1  0.936  0.575  0.861  1.0
  K  K5  1  0.436  0.925  0.639  1.0
  K  K6  1  0.064  0.075  0.139  1.0
  K  K7  1  0.564  0.425  0.361  1.0
  K  K8  1  0.088  0.250  0.768  1.0
  K  K9  1  0.588  0.250  0.732  1.0
  K  K10  1  0.912  0.750  0.232  1.0
  K  K11  1  0.412  0.750  0.268  1.0
  Fe  Fe12  1  0.049  0.371  0.472  1.0
  Fe  Fe13  1  0.549  0.129  0.028  1.0
  Fe  Fe14  1  0.951  0.871  0.528  1.0
  Fe  Fe15  1  0.451  0.629  0.972  1.0
  Fe  Fe16  1  0.951  0.629  0.528  1.0
  Fe  Fe17  1  0.451  0.871  0.972  1.0
  Fe  Fe18  1  0.049  0.129  0.472  1.0
  Fe  Fe19  1  0.549  0.371  0.028  1.0
  S  S20  1  0.148  0.551  0.391  1.0
  S  S21  1  0.648  0.949  0.109  1.0
  S  S22  1  0.852  0.051  0.609  1.0
  S  S23  1  0.352  0.449  0.891  1.0
  S  S24  1  0.852  0.449  0.609  1.0
  S  S25  1  0.352  0.051  0.891  1.0
  S  S26  1  0.148  0.949  0.391  1.0
  S  S27  1  0.648  0.551  0.109  1.0
  S  S28  1  0.292  0.250  0.533  1.0
  S  S29  1  0.792  0.250  0.967  1.0
  S  S30  1  0.708  0.750  0.467  1.0
  S  S31  1  0.208  0.750  0.033  1.0
  S  S32  1  0.409  0.250  0.159  1.0
  S  S33  1  0.909  0.250  0.341  1.0
  S  S34  1  0.591  0.750  0.841  1.0
  S  S35  1  0.091  0.750  0.659  1.0
[/CIF]
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The material structure described by K3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), two equivalent S(3), and three equivalent S(1) atoms. In the second K site, K(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted KS6 octahedra that share corners with eight equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, and faces with two equivalent K(2)S6 octahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent K(2)S6 octahedra,  an edgeedge with one K(2)S6 octahedra, and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-64°. There are three inequivalent S sites. In the first S site, S(3) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a 7-coordinate geometry to two equivalent K(2), three equivalent K(1), and two equivalent Fe(1) atoms. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   10.798
_cell_length_c   11.722
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   913.210
_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  0.064  0.425  0.139  1.0
  K  K1  1  0.564  0.075  0.361  1.0
  K  K2  1  0.936  0.925  0.861  1.0
  K  K3  1  0.436  0.575  0.639  1.0
  K  K4  1  0.936  0.575  0.861  1.0
  K  K5  1  0.436  0.925  0.639  1.0
  K  K6  1  0.064  0.075  0.139  1.0
  K  K7  1  0.564  0.425  0.361  1.0
  K  K8  1  0.088  0.250  0.768  1.0
  K  K9  1  0.588  0.250  0.732  1.0
  K  K10  1  0.912  0.750  0.232  1.0
  K  K11  1  0.412  0.750  0.268  1.0
  Fe  Fe12  1  0.049  0.371  0.472  1.0
  Fe  Fe13  1  0.549  0.129  0.028  1.0
  Fe  Fe14  1  0.951  0.871  0.528  1.0
  Fe  Fe15  1  0.451  0.629  0.972  1.0
  Fe  Fe16  1  0.951  0.629  0.528  1.0
  Fe  Fe17  1  0.451  0.871  0.972  1.0
  Fe  Fe18  1  0.049  0.129  0.472  1.0
  Fe  Fe19  1  0.549  0.371  0.028  1.0
  S  S20  1  0.148  0.551  0.391  1.0
  S  S21  1  0.648  0.949  0.109  1.0
  S  S22  1  0.852  0.051  0.609  1.0
  S  S23  1  0.352  0.449  0.891  1.0
  S  S24  1  0.852  0.449  0.609  1.0
  S  S25  1  0.352  0.051  0.891  1.0
  S  S26  1  0.148  0.949  0.391  1.0
  S  S27  1  0.648  0.551  0.109  1.0
  S  S28  1  0.292  0.250  0.533  1.0
  S  S29  1  0.792  0.250  0.967  1.0
  S  S30  1  0.708  0.750  0.467  1.0
  S  S31  1  0.208  0.750  0.033  1.0
  S  S32  1  0.409  0.250  0.159  1.0
  S  S33  1  0.909  0.250  0.341  1.0
  S  S34  1  0.591  0.750  0.841  1.0
  S  S35  1  0.091  0.750  0.659  1.0
[/CIF]
.