The material described by Fe2Cu6Zn(SnS4)3 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. Zn(1) is bonded to four equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent S(2) atoms to form SnS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(4)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Cu(1), one Cu(3), and one Sn(1) atom to form SFeCu2Sn tetrahedra that share corners with four equivalent S(1)FeCu2Sn tetrahedra, corners with four equivalent S(2)FeCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Fe(1), one Cu(1), one Cu(4), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent S(1)FeCu2Sn tetrahedra and corners with eight equivalent S(3)ZnCu2Sn tetrahedra. is represented by the CIF file [CIF]
data_ZnFe2Cu6(SnS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.804
_cell_length_b   16.804
_cell_length_c   16.804
_cell_angle_alpha   161.432
_cell_angle_beta   161.432
_cell_angle_gamma   26.377
_symmetry_Int_Tables_number   1
_cell_volume   480.959
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.417  0.917  0.500  1.0
  Fe  Fe2  1  0.083  0.583  0.500  1.0
  Cu  Cu3  1  0.917  0.417  0.500  1.0
  Cu  Cu4  1  0.583  0.083  0.500  1.0
  Cu  Cu5  1  0.250  0.750  0.500  1.0
  Cu  Cu6  1  0.833  0.833  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.167  0.167  0.000  1.0
  Sn  Sn9  1  0.333  0.333  0.000  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
  Sn  Sn11  1  0.667  0.667  0.000  1.0
  S  S12  1  0.116  0.112  0.474  1.0
  S  S13  1  0.781  0.778  0.471  1.0
  S  S14  1  0.442  0.450  0.472  1.0
  S  S15  1  0.639  0.642  0.526  1.0
  S  S16  1  0.307  0.310  0.529  1.0
  S  S17  1  0.978  0.970  0.528  1.0
  S  S18  1  0.690  0.219  0.997  1.0
  S  S19  1  0.358  0.884  0.996  1.0
  S  S20  1  0.030  0.558  0.008  1.0
  S  S21  1  0.222  0.693  0.003  1.0
  S  S22  1  0.888  0.361  0.004  1.0
  S  S23  1  0.550  0.022  0.992  1.0
[/CIF]
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The material described by Fe2Cu6Zn(SnS4)3 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. Zn(1) is bonded to four equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent S(2) atoms to form SnS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(4)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Cu(1), one Cu(3), and one Sn(1) atom to form SFeCu2Sn tetrahedra that share corners with four equivalent S(1)FeCu2Sn tetrahedra, corners with four equivalent S(2)FeCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Fe(1), one Cu(1), one Cu(4), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent S(1)FeCu2Sn tetrahedra and corners with eight equivalent S(3)ZnCu2Sn tetrahedra. is represented by the CIF file [CIF]
data_ZnFe2Cu6(SnS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.804
_cell_length_b   16.804
_cell_length_c   16.804
_cell_angle_alpha   161.432
_cell_angle_beta   161.432
_cell_angle_gamma   26.377
_symmetry_Int_Tables_number   1
_cell_volume   480.959
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.417  0.917  0.500  1.0
  Fe  Fe2  1  0.083  0.583  0.500  1.0
  Cu  Cu3  1  0.917  0.417  0.500  1.0
  Cu  Cu4  1  0.583  0.083  0.500  1.0
  Cu  Cu5  1  0.250  0.750  0.500  1.0
  Cu  Cu6  1  0.833  0.833  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.167  0.167  0.000  1.0
  Sn  Sn9  1  0.333  0.333  0.000  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
  Sn  Sn11  1  0.667  0.667  0.000  1.0
  S  S12  1  0.116  0.112  0.474  1.0
  S  S13  1  0.781  0.778  0.471  1.0
  S  S14  1  0.442  0.450  0.472  1.0
  S  S15  1  0.639  0.642  0.526  1.0
  S  S16  1  0.307  0.310  0.529  1.0
  S  S17  1  0.978  0.970  0.528  1.0
  S  S18  1  0.690  0.219  0.997  1.0
  S  S19  1  0.358  0.884  0.996  1.0
  S  S20  1  0.030  0.558  0.008  1.0
  S  S21  1  0.222  0.693  0.003  1.0
  S  S22  1  0.888  0.361  0.004  1.0
  S  S23  1  0.550  0.022  0.992  1.0
[/CIF]
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