The compound described by Fe(CuS)2 crystallizes in the cubic F-43m space group. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to four equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Fe(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.639
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   315.230
_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
  Fe  Fe0  1  0.624  0.624  0.127  1.0
  Fe  Fe1  1  0.127  0.624  0.624  1.0
  Fe  Fe2  1  0.624  0.624  0.624  1.0
  Fe  Fe3  1  0.624  0.127  0.624  1.0
  Cu  Cu4  1  0.361  0.880  0.880  1.0
  Cu  Cu5  1  0.130  0.130  0.609  1.0
  Cu  Cu6  1  0.880  0.880  0.880  1.0
  Cu  Cu7  1  0.880  0.880  0.361  1.0
  Cu  Cu8  1  0.880  0.361  0.880  1.0
  Cu  Cu9  1  0.609  0.130  0.130  1.0
  Cu  Cu10  1  0.130  0.130  0.130  1.0
  Cu  Cu11  1  0.130  0.609  0.130  1.0
  S  S12  1  0.744  0.256  0.256  1.0
  S  S13  1  0.256  0.256  0.744  1.0
  S  S14  1  0.256  0.744  0.744  1.0
  S  S15  1  0.744  0.744  0.256  1.0
  S  S16  1  0.750  0.750  0.750  1.0
  S  S17  1  0.256  0.744  0.256  1.0
  S  S18  1  0.250  0.250  0.250  1.0
  S  S19  1  0.744  0.256  0.744  1.0
[/CIF]
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The compound described by Fe(CuS)2 crystallizes in the cubic F-43m space group. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to four equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Fe(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.639
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   315.230
_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
  Fe  Fe0  1  0.624  0.624  0.127  1.0
  Fe  Fe1  1  0.127  0.624  0.624  1.0
  Fe  Fe2  1  0.624  0.624  0.624  1.0
  Fe  Fe3  1  0.624  0.127  0.624  1.0
  Cu  Cu4  1  0.361  0.880  0.880  1.0
  Cu  Cu5  1  0.130  0.130  0.609  1.0
  Cu  Cu6  1  0.880  0.880  0.880  1.0
  Cu  Cu7  1  0.880  0.880  0.361  1.0
  Cu  Cu8  1  0.880  0.361  0.880  1.0
  Cu  Cu9  1  0.609  0.130  0.130  1.0
  Cu  Cu10  1  0.130  0.130  0.130  1.0
  Cu  Cu11  1  0.130  0.609  0.130  1.0
  S  S12  1  0.744  0.256  0.256  1.0
  S  S13  1  0.256  0.256  0.744  1.0
  S  S14  1  0.256  0.744  0.744  1.0
  S  S15  1  0.744  0.744  0.256  1.0
  S  S16  1  0.750  0.750  0.750  1.0
  S  S17  1  0.256  0.744  0.256  1.0
  S  S18  1  0.250  0.250  0.250  1.0
  S  S19  1  0.744  0.256  0.744  1.0
[/CIF]
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