The compound described by MgCu2ZnSnS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom to form distorted SMgZnCuSn tetrahedra that share  a cornercorner with one S(1)MgZnCuSn tetrahedra, corners with four equivalent S(3)MgZnCu2Sn trigonal bipyramids, and  an edgeedge with one S(1)MgZnCuSn tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form distorted corner-sharing SMgZnCu2Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_MgZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.323
_cell_length_b   6.323
_cell_length_c   6.287
_cell_angle_alpha   114.623
_cell_angle_beta   109.061
_cell_angle_gamma   105.135
_symmetry_Int_Tables_number   1
_cell_volume   191.521
_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  0.309  0.959  0.268  1.0
  Zn  Zn1  1  0.932  0.002  0.934  1.0
  Cu  Cu2  1  0.887  0.244  0.570  1.0
  Cu  Cu3  1  0.326  0.683  0.570  1.0
  Sn  Sn4  1  0.462  0.449  0.910  1.0
  S  S5  1  0.889  0.904  0.254  1.0
  S  S6  1  0.350  0.365  0.254  1.0
  S  S7  1  0.088  0.682  0.770  1.0
  S  S8  1  0.626  0.092  0.718  1.0
[/CIF]
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The compound described by MgCu2ZnSnS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom to form distorted SMgZnCuSn tetrahedra that share  a cornercorner with one S(1)MgZnCuSn tetrahedra, corners with four equivalent S(3)MgZnCu2Sn trigonal bipyramids, and  an edgeedge with one S(1)MgZnCuSn tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form distorted corner-sharing SMgZnCu2Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_MgZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.323
_cell_length_b   6.323
_cell_length_c   6.287
_cell_angle_alpha   114.623
_cell_angle_beta   109.061
_cell_angle_gamma   105.135
_symmetry_Int_Tables_number   1
_cell_volume   191.521
_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  0.309  0.959  0.268  1.0
  Zn  Zn1  1  0.932  0.002  0.934  1.0
  Cu  Cu2  1  0.887  0.244  0.570  1.0
  Cu  Cu3  1  0.326  0.683  0.570  1.0
  Sn  Sn4  1  0.462  0.449  0.910  1.0
  S  S5  1  0.889  0.904  0.254  1.0
  S  S6  1  0.350  0.365  0.254  1.0
  S  S7  1  0.088  0.682  0.770  1.0
  S  S8  1  0.626  0.092  0.718  1.0
[/CIF]
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