The structure described by Mg(CuS2)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing CuS6 octahedra. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one S(3), 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 in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cu(1), and one S(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Cu(2), two equivalent Cu(1), and one S(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   5.275
_cell_length_c   6.900
_cell_angle_alpha   73.276
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.723
_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  0.416  0.071  1.0
  Cu  Cu1  1  0.500  0.532  0.521  1.0
  Cu  Cu2  1  0.000  0.957  0.945  1.0
  S  S3  1  0.500  0.275  0.856  1.0
  S  S4  1  0.000  0.222  0.447  1.0
  S  S5  1  0.000  0.833  0.616  1.0
  S  S6  1  0.500  0.723  0.168  1.0
[/CIF]
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The structure described by Mg(CuS2)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing CuS6 octahedra. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one S(3), 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 in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cu(1), and one S(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Cu(2), two equivalent Cu(1), and one S(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   5.275
_cell_length_c   6.900
_cell_angle_alpha   73.276
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.723
_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  0.416  0.071  1.0
  Cu  Cu1  1  0.500  0.532  0.521  1.0
  Cu  Cu2  1  0.000  0.957  0.945  1.0
  S  S3  1  0.500  0.275  0.856  1.0
  S  S4  1  0.000  0.222  0.447  1.0
  S  S5  1  0.000  0.833  0.616  1.0
  S  S6  1  0.500  0.723  0.168  1.0
[/CIF]
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