The material described by MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Cu(1), and four equivalent S(1) atoms. Fe(1) is bonded to two equivalent Mg(1) and four equivalent S(1) atoms to form distorted FeMg2S4 tetrahedra that share corners with two equivalent Fe(1)Mg2S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and edges with four equivalent Fe(1)Mg2S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with eight equivalent Fe(1)Mg2S4 tetrahedra. S(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.296
_cell_length_b   5.323
_cell_length_c   5.323
_cell_angle_alpha   90.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.022
_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  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  1.000  0.000  0.000  1.0
  S  S5  1  0.732  0.235  0.765  1.0
  S  S6  1  0.268  0.765  0.765  1.0
  S  S7  1  0.268  0.235  0.235  1.0
  S  S8  1  0.732  0.765  0.235  1.0
[/CIF]
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The material described by MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Cu(1), and four equivalent S(1) atoms. Fe(1) is bonded to two equivalent Mg(1) and four equivalent S(1) atoms to form distorted FeMg2S4 tetrahedra that share corners with two equivalent Fe(1)Mg2S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and edges with four equivalent Fe(1)Mg2S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with eight equivalent Fe(1)Mg2S4 tetrahedra. S(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.296
_cell_length_b   5.323
_cell_length_c   5.323
_cell_angle_alpha   90.038
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.022
_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  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  1.000  0.000  0.000  1.0
  S  S5  1  0.732  0.235  0.765  1.0
  S  S6  1  0.268  0.765  0.765  1.0
  S  S7  1  0.268  0.235  0.235  1.0
  S  S8  1  0.732  0.765  0.235  1.0
[/CIF]
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