The compound described by KFeS2 crystallizes in the monoclinic C2/c space group. K(1) is bonded to eight equivalent S(1) atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent K(1)S8 hexagonal bipyramids, corners with six equivalent Fe(1)S4 tetrahedra, edges with six equivalent K(1)S8 hexagonal bipyramids, edges with five equivalent Fe(1)S4 tetrahedra, and faces with two equivalent K(1)S8 hexagonal bipyramids. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent K(1)S8 hexagonal bipyramids, edges with five equivalent K(1)S8 hexagonal bipyramids, and edges with two equivalent Fe(1)S4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_KFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   5.359
_cell_angle_alpha   78.203
_cell_angle_beta   78.203
_cell_angle_gamma   114.601
_symmetry_Int_Tables_number   1
_cell_volume   193.202
_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  0.641  0.359  0.750  1.0
  K  K1  1  0.359  0.641  0.250  1.0
  Fe  Fe2  1  0.994  0.006  0.250  1.0
  Fe  Fe3  1  0.006  0.994  0.750  1.0
  S  S4  1  0.304  0.090  0.392  1.0
  S  S5  1  0.910  0.696  0.108  1.0
  S  S6  1  0.090  0.304  0.892  1.0
  S  S7  1  0.696  0.910  0.608  1.0
[/CIF]
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The compound described by KFeS2 crystallizes in the monoclinic C2/c space group. K(1) is bonded to eight equivalent S(1) atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent K(1)S8 hexagonal bipyramids, corners with six equivalent Fe(1)S4 tetrahedra, edges with six equivalent K(1)S8 hexagonal bipyramids, edges with five equivalent Fe(1)S4 tetrahedra, and faces with two equivalent K(1)S8 hexagonal bipyramids. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent K(1)S8 hexagonal bipyramids, edges with five equivalent K(1)S8 hexagonal bipyramids, and edges with two equivalent Fe(1)S4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_KFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   5.359
_cell_angle_alpha   78.203
_cell_angle_beta   78.203
_cell_angle_gamma   114.601
_symmetry_Int_Tables_number   1
_cell_volume   193.202
_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  0.641  0.359  0.750  1.0
  K  K1  1  0.359  0.641  0.250  1.0
  Fe  Fe2  1  0.994  0.006  0.250  1.0
  Fe  Fe3  1  0.006  0.994  0.750  1.0
  S  S4  1  0.304  0.090  0.392  1.0
  S  S5  1  0.910  0.696  0.108  1.0
  S  S6  1  0.090  0.304  0.892  1.0
  S  S7  1  0.696  0.910  0.608  1.0
[/CIF]
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