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 two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.335
_cell_length_c   5.335
_cell_angle_alpha   89.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.137
_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  0.000  0.500  0.000  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  0.000  0.000  0.000  1.0
  S  S5  1  0.716  0.245  0.745  1.0
  S  S6  1  0.284  0.755  0.745  1.0
  S  S7  1  0.284  0.245  0.255  1.0
  S  S8  1  0.716  0.755  0.255  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 two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_MgFe2(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   5.335
_cell_length_c   5.335
_cell_angle_alpha   89.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.137
_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  0.000  0.500  0.000  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  0.000  0.000  0.000  1.0
  S  S5  1  0.716  0.245  0.745  1.0
  S  S6  1  0.284  0.755  0.745  1.0
  S  S7  1  0.284  0.245  0.255  1.0
  S  S8  1  0.716  0.755  0.255  1.0
[/CIF]
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