The crystal structure described by MgFe2Cu6SnS8 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent Sn(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(2) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Fe(2)S4 tetrahedra, and edges with four equivalent Cu(1)MgS4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, corners with eight equivalent Cu(1)MgS4 tetrahedra, and edges with two equivalent Fe(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted CuMgS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with three equivalent Cu(1)MgS4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with two equivalent Cu(1)MgS4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, and corners with eight equivalent Cu(1)MgS4 tetrahedra. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(2), two equivalent Cu(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2Cu6SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   7.606
_cell_length_c   7.610
_cell_angle_alpha   90.005
_cell_angle_beta   90.007
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   328.353
_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
  Mg  Mg0  1  0.500  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  1.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.742  0.742  1.0
  Cu  Cu4  1  0.025  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.742  0.257  1.0
  Cu  Cu6  1  0.500  0.258  0.258  1.0
  Cu  Cu7  1  0.500  0.258  0.742  1.0
  Cu  Cu8  1  0.976  0.500  0.000  1.0
  Sn  Sn9  1  1.000  0.000  0.000  1.0
  S  S10  1  0.726  1.000  0.722  1.0
  S  S11  1  0.726  1.000  0.278  1.0
  S  S12  1  0.274  0.278  1.000  1.0
  S  S13  1  0.757  0.500  0.258  1.0
  S  S14  1  0.243  0.742  0.500  1.0
  S  S15  1  0.243  0.258  0.500  1.0
  S  S16  1  0.274  0.722  1.000  1.0
  S  S17  1  0.757  0.500  0.742  1.0
[/CIF]
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The crystal structure described by MgFe2Cu6SnS8 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent Sn(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(2) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Fe(2)S4 tetrahedra, and edges with four equivalent Cu(1)MgS4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, corners with eight equivalent Cu(1)MgS4 tetrahedra, and edges with two equivalent Fe(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted CuMgS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with three equivalent Cu(1)MgS4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with two equivalent Cu(1)MgS4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, and corners with eight equivalent Cu(1)MgS4 tetrahedra. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(2), two equivalent Cu(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2Cu6SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   7.606
_cell_length_c   7.610
_cell_angle_alpha   90.005
_cell_angle_beta   90.007
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   328.353
_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
  Mg  Mg0  1  0.500  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  1.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.742  0.742  1.0
  Cu  Cu4  1  0.025  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.742  0.257  1.0
  Cu  Cu6  1  0.500  0.258  0.258  1.0
  Cu  Cu7  1  0.500  0.258  0.742  1.0
  Cu  Cu8  1  0.976  0.500  0.000  1.0
  Sn  Sn9  1  1.000  0.000  0.000  1.0
  S  S10  1  0.726  1.000  0.722  1.0
  S  S11  1  0.726  1.000  0.278  1.0
  S  S12  1  0.274  0.278  1.000  1.0
  S  S13  1  0.757  0.500  0.258  1.0
  S  S14  1  0.243  0.742  0.500  1.0
  S  S15  1  0.243  0.258  0.500  1.0
  S  S16  1  0.274  0.722  1.000  1.0
  S  S17  1  0.757  0.500  0.742  1.0
[/CIF]
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