The crystal structure described by MgV4(CuS4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(2), one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(2), one S(4), two equivalent S(5), and two equivalent S(6) atoms to form edge-sharing VS6 octahedra. In the third V site, V(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form edge-sharing VS6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(2), and two equivalent S(6) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(4), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), two equivalent V(3), and one Cu(1) atom to form SMgV3Cu square pyramids that share corners with two equivalent S(4)V3Cu tetrahedra, corners with two equivalent S(5)MgV3Cu trigonal bipyramids, corners with four equivalent S(3)MgV3Cu trigonal bipyramids, edges with four equivalent S(6)MgV3Cu square pyramids, and edges with two equivalent S(5)MgV3Cu trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(3), and one Cu(1) atom. In the third S site, S(3) is bonded to one Mg(1), one V(1), two equivalent V(3), and one Cu(2) atom to form SMgV3Cu trigonal bipyramids that share corners with two equivalent S(6)MgV3Cu square pyramids, corners with four equivalent S(1)MgV3Cu square pyramids,  a cornercorner with one S(4)V3Cu tetrahedra, edges with two equivalent S(6)MgV3Cu square pyramids,  an edgeedge with one S(4)V3Cu tetrahedra, and edges with four equivalent S(5)MgV3Cu trigonal bipyramids. In the fourth S site, S(4) is bonded to one V(2), two equivalent V(3), and one Cu(2) atom to form a mixture of corner and edge-sharing SV3Cu tetrahedra. In the fifth S site, S(5) is bonded to one Mg(1), one V(1), one V(2), one V(3), and one Cu(2) atom to form SMgV3Cu trigonal bipyramids that share  a cornercorner with one S(1)MgV3Cu square pyramid, corners with five equivalent S(6)MgV3Cu square pyramids,  a cornercorner with one S(4)V3Cu tetrahedra,  an edgeedge with one S(1)MgV3Cu square pyramid,  an edgeedge with one S(6)MgV3Cu square pyramid,  an edgeedge with one S(4)V3Cu tetrahedra, edges with two equivalent S(3)MgV3Cu trigonal bipyramids, and edges with two equivalent S(5)MgV3Cu trigonal bipyramids. In the sixth S site, S(6) is bonded to one Mg(1), one V(1), one V(2), one V(3), and one Cu(1) atom to form SMgV3Cu square pyramids that share corners with two equivalent S(4)V3Cu tetrahedra,  a cornercorner with one S(3)MgV3Cu trigonal bipyramid, corners with five equivalent S(5)MgV3Cu trigonal bipyramids, edges with two equivalent S(1)MgV3Cu square pyramids, edges with two equivalent S(6)MgV3Cu square pyramids,  an edgeedge with one S(3)MgV3Cu trigonal bipyramid, and  an edgeedge with one S(5)MgV3Cu trigonal bipyramid. is represented by the CIF file [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   6.965
_cell_length_c   7.286
_cell_angle_alpha   90.000
_cell_angle_beta   122.872
_cell_angle_gamma   118.570
_symmetry_Int_Tables_number   1
_cell_volume   255.331
_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  0.743  0.997  0.254  1.0
  V  V1  1  0.748  0.499  0.752  1.0
  V  V2  1  0.265  0.025  0.760  1.0
  V  V3  1  0.265  0.491  0.761  1.0
  V  V4  1  0.731  0.491  0.226  1.0
  Cu  Cu5  1  0.025  0.138  0.113  1.0
  Cu  Cu6  1  0.462  0.857  0.395  1.0
  S  S7  1  0.745  0.738  0.993  1.0
  S  S8  1  0.264  0.258  0.994  1.0
  S  S9  1  0.767  0.273  0.506  1.0
  S  S10  1  0.217  0.734  0.518  1.0
  S  S11  1  0.240  0.746  0.979  1.0
  S  S12  1  0.767  0.746  0.506  1.0
  S  S13  1  0.746  0.259  0.993  1.0
  S  S14  1  0.266  0.259  0.513  1.0
[/CIF]
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The crystal structure described by MgV4(CuS4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(2), one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(2), one S(4), two equivalent S(5), and two equivalent S(6) atoms to form edge-sharing VS6 octahedra. In the third V site, V(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form edge-sharing VS6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(2), and two equivalent S(6) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(4), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), two equivalent V(3), and one Cu(1) atom to form SMgV3Cu square pyramids that share corners with two equivalent S(4)V3Cu tetrahedra, corners with two equivalent S(5)MgV3Cu trigonal bipyramids, corners with four equivalent S(3)MgV3Cu trigonal bipyramids, edges with four equivalent S(6)MgV3Cu square pyramids, and edges with two equivalent S(5)MgV3Cu trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(3), and one Cu(1) atom. In the third S site, S(3) is bonded to one Mg(1), one V(1), two equivalent V(3), and one Cu(2) atom to form SMgV3Cu trigonal bipyramids that share corners with two equivalent S(6)MgV3Cu square pyramids, corners with four equivalent S(1)MgV3Cu square pyramids,  a cornercorner with one S(4)V3Cu tetrahedra, edges with two equivalent S(6)MgV3Cu square pyramids,  an edgeedge with one S(4)V3Cu tetrahedra, and edges with four equivalent S(5)MgV3Cu trigonal bipyramids. In the fourth S site, S(4) is bonded to one V(2), two equivalent V(3), and one Cu(2) atom to form a mixture of corner and edge-sharing SV3Cu tetrahedra. In the fifth S site, S(5) is bonded to one Mg(1), one V(1), one V(2), one V(3), and one Cu(2) atom to form SMgV3Cu trigonal bipyramids that share  a cornercorner with one S(1)MgV3Cu square pyramid, corners with five equivalent S(6)MgV3Cu square pyramids,  a cornercorner with one S(4)V3Cu tetrahedra,  an edgeedge with one S(1)MgV3Cu square pyramid,  an edgeedge with one S(6)MgV3Cu square pyramid,  an edgeedge with one S(4)V3Cu tetrahedra, edges with two equivalent S(3)MgV3Cu trigonal bipyramids, and edges with two equivalent S(5)MgV3Cu trigonal bipyramids. In the sixth S site, S(6) is bonded to one Mg(1), one V(1), one V(2), one V(3), and one Cu(1) atom to form SMgV3Cu square pyramids that share corners with two equivalent S(4)V3Cu tetrahedra,  a cornercorner with one S(3)MgV3Cu trigonal bipyramid, corners with five equivalent S(5)MgV3Cu trigonal bipyramids, edges with two equivalent S(1)MgV3Cu square pyramids, edges with two equivalent S(6)MgV3Cu square pyramids,  an edgeedge with one S(3)MgV3Cu trigonal bipyramid, and  an edgeedge with one S(5)MgV3Cu trigonal bipyramid. is represented by the CIF file [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   6.965
_cell_length_c   7.286
_cell_angle_alpha   90.000
_cell_angle_beta   122.872
_cell_angle_gamma   118.570
_symmetry_Int_Tables_number   1
_cell_volume   255.331
_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  0.743  0.997  0.254  1.0
  V  V1  1  0.748  0.499  0.752  1.0
  V  V2  1  0.265  0.025  0.760  1.0
  V  V3  1  0.265  0.491  0.761  1.0
  V  V4  1  0.731  0.491  0.226  1.0
  Cu  Cu5  1  0.025  0.138  0.113  1.0
  Cu  Cu6  1  0.462  0.857  0.395  1.0
  S  S7  1  0.745  0.738  0.993  1.0
  S  S8  1  0.264  0.258  0.994  1.0
  S  S9  1  0.767  0.273  0.506  1.0
  S  S10  1  0.217  0.734  0.518  1.0
  S  S11  1  0.240  0.746  0.979  1.0
  S  S12  1  0.767  0.746  0.506  1.0
  S  S13  1  0.746  0.259  0.993  1.0
  S  S14  1  0.266  0.259  0.513  1.0
[/CIF]
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