The material structure described by Fe4Cu10Zn(SnS4)5 is Clathrate-derived structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and two equivalent S(5) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) 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 Fe(2)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. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(2)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(4) and two equivalent S(5) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(3)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. Zn(1) is bonded to four equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(3)S4 tetrahedra and corners with eight equivalent Cu(3)S4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(3) is bonded to four equivalent S(4) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(3)S4 tetrahedra. In the second Sn site, Sn(1) is bonded to two equivalent S(3) and two equivalent S(5) 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(3)S4 tetrahedra. In the third Sn site, Sn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with four equivalent Fe(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Fe(2), two equivalent Cu(1), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Fe(2), two equivalent Cu(2), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Fe(1), two equivalent Cu(1), and one Sn(1) atom to form corner-sharing SFeCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Cu(3), one Zn(1), and one Sn(3) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent S(5)FeCu2Sn tetrahedra and corners with eight equivalent S(4)ZnCu2Sn tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1), two equivalent Cu(3), and one Sn(1) atom to form SFeCu2Sn tetrahedra that share corners with four equivalent S(3)FeCu2Sn tetrahedra, corners with four equivalent S(5)FeCu2Sn tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe4Cu10(SnS4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.433
_cell_length_c   27.002
_cell_angle_alpha   95.774
_cell_angle_beta   95.774
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   788.896
_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  0.400  0.400  0.800  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.600  0.600  0.200  1.0
  Fe  Fe3  1  0.200  0.200  0.400  1.0
  Fe  Fe4  1  0.800  0.800  0.600  1.0
  Cu  Cu5  1  0.550  0.050  0.100  1.0
  Cu  Cu6  1  0.150  0.650  0.300  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.350  0.850  0.699  1.0
  Cu  Cu9  1  0.950  0.450  0.901  1.0
  Cu  Cu10  1  0.050  0.550  0.100  1.0
  Cu  Cu11  1  0.650  0.150  0.300  1.0
  Cu  Cu12  1  0.250  0.750  0.500  1.0
  Cu  Cu13  1  0.850  0.350  0.699  1.0
  Cu  Cu14  1  0.450  0.950  0.901  1.0
  Sn  Sn15  1  0.500  0.500  0.000  1.0
  Sn  Sn16  1  0.100  0.100  0.200  1.0
  Sn  Sn17  1  0.700  0.700  0.400  1.0
  Sn  Sn18  1  0.300  0.300  0.600  1.0
  Sn  Sn19  1  0.900  0.900  0.800  1.0
  S  S20  1  0.807  0.807  0.147  1.0
  S  S21  1  0.407  0.407  0.347  1.0
  S  S22  1  0.007  0.007  0.547  1.0
  S  S23  1  0.614  0.614  0.746  1.0
  S  S24  1  0.207  0.207  0.947  1.0
  S  S25  1  0.340  0.340  0.147  1.0
  S  S26  1  0.940  0.940  0.347  1.0
  S  S27  1  0.540  0.540  0.547  1.0
  S  S28  1  0.132  0.132  0.746  1.0
  S  S29  1  0.740  0.740  0.947  1.0
  S  S30  1  0.793  0.260  0.053  1.0
  S  S31  1  0.393  0.860  0.253  1.0
  S  S32  1  0.993  0.460  0.453  1.0
  S  S33  1  0.593  0.060  0.653  1.0
  S  S34  1  0.186  0.668  0.854  1.0
  S  S35  1  0.260  0.793  0.053  1.0
  S  S36  1  0.860  0.393  0.253  1.0
  S  S37  1  0.460  0.993  0.453  1.0
  S  S38  1  0.060  0.593  0.653  1.0
  S  S39  1  0.668  0.186  0.854  1.0
[/CIF]
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The material structure described by Fe4Cu10Zn(SnS4)5 is Clathrate-derived structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and two equivalent S(5) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) 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 Fe(2)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. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(2)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(4) and two equivalent S(5) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(3)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. Zn(1) is bonded to four equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(3)S4 tetrahedra and corners with eight equivalent Cu(3)S4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(3) is bonded to four equivalent S(4) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(3)S4 tetrahedra. In the second Sn site, Sn(1) is bonded to two equivalent S(3) and two equivalent S(5) 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(3)S4 tetrahedra. In the third Sn site, Sn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with four equivalent Fe(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Fe(2), two equivalent Cu(1), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Fe(2), two equivalent Cu(2), and one Sn(2) atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Fe(1), two equivalent Cu(1), and one Sn(1) atom to form corner-sharing SFeCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Cu(3), one Zn(1), and one Sn(3) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent S(5)FeCu2Sn tetrahedra and corners with eight equivalent S(4)ZnCu2Sn tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1), two equivalent Cu(3), and one Sn(1) atom to form SFeCu2Sn tetrahedra that share corners with four equivalent S(3)FeCu2Sn tetrahedra, corners with four equivalent S(5)FeCu2Sn tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe4Cu10(SnS4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.433
_cell_length_c   27.002
_cell_angle_alpha   95.774
_cell_angle_beta   95.774
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   788.896
_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  0.400  0.400  0.800  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.600  0.600  0.200  1.0
  Fe  Fe3  1  0.200  0.200  0.400  1.0
  Fe  Fe4  1  0.800  0.800  0.600  1.0
  Cu  Cu5  1  0.550  0.050  0.100  1.0
  Cu  Cu6  1  0.150  0.650  0.300  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.350  0.850  0.699  1.0
  Cu  Cu9  1  0.950  0.450  0.901  1.0
  Cu  Cu10  1  0.050  0.550  0.100  1.0
  Cu  Cu11  1  0.650  0.150  0.300  1.0
  Cu  Cu12  1  0.250  0.750  0.500  1.0
  Cu  Cu13  1  0.850  0.350  0.699  1.0
  Cu  Cu14  1  0.450  0.950  0.901  1.0
  Sn  Sn15  1  0.500  0.500  0.000  1.0
  Sn  Sn16  1  0.100  0.100  0.200  1.0
  Sn  Sn17  1  0.700  0.700  0.400  1.0
  Sn  Sn18  1  0.300  0.300  0.600  1.0
  Sn  Sn19  1  0.900  0.900  0.800  1.0
  S  S20  1  0.807  0.807  0.147  1.0
  S  S21  1  0.407  0.407  0.347  1.0
  S  S22  1  0.007  0.007  0.547  1.0
  S  S23  1  0.614  0.614  0.746  1.0
  S  S24  1  0.207  0.207  0.947  1.0
  S  S25  1  0.340  0.340  0.147  1.0
  S  S26  1  0.940  0.940  0.347  1.0
  S  S27  1  0.540  0.540  0.547  1.0
  S  S28  1  0.132  0.132  0.746  1.0
  S  S29  1  0.740  0.740  0.947  1.0
  S  S30  1  0.793  0.260  0.053  1.0
  S  S31  1  0.393  0.860  0.253  1.0
  S  S32  1  0.993  0.460  0.453  1.0
  S  S33  1  0.593  0.060  0.653  1.0
  S  S34  1  0.186  0.668  0.854  1.0
  S  S35  1  0.260  0.793  0.053  1.0
  S  S36  1  0.860  0.393  0.253  1.0
  S  S37  1  0.460  0.993  0.453  1.0
  S  S38  1  0.060  0.593  0.653  1.0
  S  S39  1  0.668  0.186  0.854  1.0
[/CIF]
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