The material structure described by MgFe2(CuS2)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 10-coordinate geometry to one Fe(1), two equivalent Fe(2), one Cu(2), two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted FeMgS4 tetrahedra that share corners with two equivalent Fe(2)Mg2S4 tetrahedra, corners with two equivalent Cu(1)Mg2S4 tetrahedra, edges with two equivalent Fe(2)Mg2S4 tetrahedra, and edges with two equivalent Cu(1)Mg2S4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted FeMg2S4 tetrahedra that share corners with two equivalent Fe(2)Mg2S4 tetrahedra, corners with two equivalent Fe(1)MgS4 tetrahedra, edges with two equivalent Fe(1)MgS4 tetrahedra, and edges with four equivalent Cu(1)Mg2S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted CuMg2S4 tetrahedra that share corners with two equivalent Fe(1)MgS4 tetrahedra, corners with two equivalent Cu(1)Mg2S4 tetrahedra, edges with two equivalent Fe(1)MgS4 tetrahedra, and edges with four equivalent Fe(2)Mg2S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(1), and two equivalent S(2) 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 Fe(1), one Fe(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.467
_cell_length_c   6.626
_cell_angle_alpha   114.521
_cell_angle_beta   114.392
_cell_angle_gamma   89.689
_symmetry_Int_Tables_number   1
_cell_volume   159.972
_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  0.742  0.742  0.483  1.0
  Fe  Fe1  1  1.000  0.000  1.000  1.0
  Fe  Fe2  1  0.251  0.751  0.502  1.0
  Cu  Cu3  1  0.753  0.252  0.504  1.0
  Cu  Cu4  1  0.493  0.493  0.986  1.0
  S  S5  1  0.889  0.876  0.243  1.0
  S  S6  1  0.622  0.123  0.755  1.0
  S  S7  1  0.355  0.367  0.243  1.0
  S  S8  1  0.133  0.633  0.755  1.0
[/CIF]
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The material structure described by MgFe2(CuS2)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 10-coordinate geometry to one Fe(1), two equivalent Fe(2), one Cu(2), two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted FeMgS4 tetrahedra that share corners with two equivalent Fe(2)Mg2S4 tetrahedra, corners with two equivalent Cu(1)Mg2S4 tetrahedra, edges with two equivalent Fe(2)Mg2S4 tetrahedra, and edges with two equivalent Cu(1)Mg2S4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted FeMg2S4 tetrahedra that share corners with two equivalent Fe(2)Mg2S4 tetrahedra, corners with two equivalent Fe(1)MgS4 tetrahedra, edges with two equivalent Fe(1)MgS4 tetrahedra, and edges with four equivalent Cu(1)Mg2S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Mg(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted CuMg2S4 tetrahedra that share corners with two equivalent Fe(1)MgS4 tetrahedra, corners with two equivalent Cu(1)Mg2S4 tetrahedra, edges with two equivalent Fe(1)MgS4 tetrahedra, and edges with four equivalent Fe(2)Mg2S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(1), and two equivalent S(2) 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 Fe(1), one Fe(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.467
_cell_length_c   6.626
_cell_angle_alpha   114.521
_cell_angle_beta   114.392
_cell_angle_gamma   89.689
_symmetry_Int_Tables_number   1
_cell_volume   159.972
_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  0.742  0.742  0.483  1.0
  Fe  Fe1  1  1.000  0.000  1.000  1.0
  Fe  Fe2  1  0.251  0.751  0.502  1.0
  Cu  Cu3  1  0.753  0.252  0.504  1.0
  Cu  Cu4  1  0.493  0.493  0.986  1.0
  S  S5  1  0.889  0.876  0.243  1.0
  S  S6  1  0.622  0.123  0.755  1.0
  S  S7  1  0.355  0.367  0.243  1.0
  S  S8  1  0.133  0.633  0.755  1.0
[/CIF]
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