The material structure described by Mg(CuS2)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(1), and one S(3) atom to form distorted SCu3S tetrahedra that share corners with two equivalent S(2)Cu3S tetrahedra and corners with four equivalent S(4)MgCu3 trigonal pyramids. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one S(2) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Cu(1), and two equivalent Cu(2) atoms to form distorted SMgCu3 trigonal pyramids that share corners with four equivalent S(2)Cu3S tetrahedra and corners with two equivalent S(4)MgCu3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.691
_cell_length_b   5.443
_cell_length_c   6.886
_cell_angle_alpha   68.895
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.038
_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  0.772  0.821  1.0
  Cu  Cu1  1  0.500  0.423  0.467  1.0
  Cu  Cu2  1  0.000  0.071  0.027  1.0
  S  S3  1  0.500  0.297  0.827  1.0
  S  S4  1  0.000  0.229  0.375  1.0
  S  S5  1  0.000  0.838  0.574  1.0
  S  S6  1  0.500  0.788  0.169  1.0
[/CIF]
.
The material structure described by Mg(CuS2)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(1), and one S(3) atom to form distorted SCu3S tetrahedra that share corners with two equivalent S(2)Cu3S tetrahedra and corners with four equivalent S(4)MgCu3 trigonal pyramids. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one S(2) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Cu(1), and two equivalent Cu(2) atoms to form distorted SMgCu3 trigonal pyramids that share corners with four equivalent S(2)Cu3S tetrahedra and corners with two equivalent S(4)MgCu3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.691
_cell_length_b   5.443
_cell_length_c   6.886
_cell_angle_alpha   68.895
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.038
_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  0.772  0.821  1.0
  Cu  Cu1  1  0.500  0.423  0.467  1.0
  Cu  Cu2  1  0.000  0.071  0.027  1.0
  S  S3  1  0.500  0.297  0.827  1.0
  S  S4  1  0.000  0.229  0.375  1.0
  S  S5  1  0.000  0.838  0.574  1.0
  S  S6  1  0.500  0.788  0.169  1.0
[/CIF]
.