The material structure described by KFe2S2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(FeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   6.830
_cell_length_c   6.830
_cell_angle_alpha   149.035
_cell_angle_beta   149.035
_cell_angle_gamma   44.360
_symmetry_Int_Tables_number   1
_cell_volume   84.115
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  S  S3  1  0.658  0.658  0.000  1.0
  S  S4  1  0.342  0.342  0.000  1.0
[/CIF]
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The material structure described by KFe2S2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(FeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   6.830
_cell_length_c   6.830
_cell_angle_alpha   149.035
_cell_angle_beta   149.035
_cell_angle_gamma   44.360
_symmetry_Int_Tables_number   1
_cell_volume   84.115
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  S  S3  1  0.658  0.658  0.000  1.0
  S  S4  1  0.342  0.342  0.000  1.0
[/CIF]
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