The material described by MgFeCu5S4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(3) and three equivalent S(4) atoms to form distorted MgS4 tetrahedra that share  a cornercorner with one Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with six equivalent Mg(1)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. Fe(1) is bonded to one S(3) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share  a cornercorner with one Mg(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(3)S4 tetrahedra. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(5)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2) and three equivalent S(4) atoms to form CuS4 tetrahedra that share  a cornercorner with one Cu(3)S4 tetrahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, edges with three equivalent Mg(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with six equivalent Cu(3)S4 tetrahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(5)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. In the fifth Cu site, Cu(5) is bonded to one S(1) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with six equivalent Cu(5)S4 tetrahedra, edges with three equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Cu(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Fe(1), one Cu(5), and three equivalent Cu(3) atoms to form distorted SFe3Cu4 hexagonal pyramids that share corners with three equivalent S(3)MgFeCu3 trigonal bipyramids and edges with six equivalent S(1)Fe3Cu4 hexagonal pyramids. In the second S site, S(2) is bonded in a body-centered cubic geometry to one Cu(2), one Cu(3), three equivalent Cu(1), and three equivalent Cu(5) atoms. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), and three equivalent Cu(4) atoms to form SMgFeCu3 trigonal bipyramids that share corners with three equivalent S(1)Fe3Cu4 hexagonal pyramids and corners with six equivalent S(3)MgFeCu3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Cu(1), and three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_MgFeCu5S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.897
_cell_length_b   3.897
_cell_length_c   13.350
_cell_angle_alpha   98.242
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   173.164
_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  0.808  0.616  0.417  1.0
  Fe  Fe1  1  0.686  0.373  0.059  1.0
  Cu  Cu2  1  0.570  0.141  0.709  1.0
  Cu  Cu3  1  0.196  0.392  0.585  1.0
  Cu  Cu4  1  0.318  0.635  0.951  1.0
  Cu  Cu5  1  0.410  0.819  0.233  1.0
  Cu  Cu6  1  0.946  0.893  0.840  1.0
  S  S7  1  0.005  0.010  0.014  1.0
  S  S8  1  0.254  0.508  0.759  1.0
  S  S9  1  0.744  0.489  0.237  1.0
  S  S10  1  0.505  0.009  0.508  1.0
[/CIF]
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The material described by MgFeCu5S4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(3) and three equivalent S(4) atoms to form distorted MgS4 tetrahedra that share  a cornercorner with one Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with six equivalent Mg(1)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. Fe(1) is bonded to one S(3) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share  a cornercorner with one Mg(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(3)S4 tetrahedra. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(5)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2) and three equivalent S(4) atoms to form CuS4 tetrahedra that share  a cornercorner with one Cu(3)S4 tetrahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(2)S4 tetrahedra, edges with three equivalent Mg(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(2) and three equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with six equivalent Cu(3)S4 tetrahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(5)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. In the fifth Cu site, Cu(5) is bonded to one S(1) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with six equivalent Cu(5)S4 tetrahedra, edges with three equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Cu(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Fe(1), one Cu(5), and three equivalent Cu(3) atoms to form distorted SFe3Cu4 hexagonal pyramids that share corners with three equivalent S(3)MgFeCu3 trigonal bipyramids and edges with six equivalent S(1)Fe3Cu4 hexagonal pyramids. In the second S site, S(2) is bonded in a body-centered cubic geometry to one Cu(2), one Cu(3), three equivalent Cu(1), and three equivalent Cu(5) atoms. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), and three equivalent Cu(4) atoms to form SMgFeCu3 trigonal bipyramids that share corners with three equivalent S(1)Fe3Cu4 hexagonal pyramids and corners with six equivalent S(3)MgFeCu3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Cu(1), and three equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_MgFeCu5S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.897
_cell_length_b   3.897
_cell_length_c   13.350
_cell_angle_alpha   98.242
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   173.164
_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  0.808  0.616  0.417  1.0
  Fe  Fe1  1  0.686  0.373  0.059  1.0
  Cu  Cu2  1  0.570  0.141  0.709  1.0
  Cu  Cu3  1  0.196  0.392  0.585  1.0
  Cu  Cu4  1  0.318  0.635  0.951  1.0
  Cu  Cu5  1  0.410  0.819  0.233  1.0
  Cu  Cu6  1  0.946  0.893  0.840  1.0
  S  S7  1  0.005  0.010  0.014  1.0
  S  S8  1  0.254  0.508  0.759  1.0
  S  S9  1  0.744  0.489  0.237  1.0
  S  S10  1  0.505  0.009  0.508  1.0
[/CIF]
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