The crystal structure described by MgCu2ZnSnS4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Zn(1)S4 trigonal pyramids. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to two equivalent Sn(1) and two equivalent S(2) atoms. Zn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted ZnS4 trigonal pyramids that share corners with four equivalent Cu(1)S4 tetrahedra. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_MgZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   5.736
_cell_length_c   6.925
_cell_angle_alpha   120.813
_cell_angle_beta   123.679
_cell_angle_gamma   77.889
_symmetry_Int_Tables_number   1
_cell_volume   182.884
_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  0.053  0.553  0.107  1.0
  Zn  Zn1  1  0.710  0.210  0.421  1.0
  Cu  Cu2  1  0.003  0.003  0.005  1.0
  Cu  Cu3  1  0.349  0.849  0.698  1.0
  Sn  Sn4  1  0.419  0.419  0.838  1.0
  S  S5  1  0.383  0.867  0.227  1.0
  S  S6  1  0.844  0.361  0.227  1.0
  S  S7  1  0.051  0.093  0.738  1.0
  S  S8  1  0.687  0.645  0.738  1.0
[/CIF]
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The crystal structure described by MgCu2ZnSnS4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Zn(1)S4 trigonal pyramids. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to two equivalent Sn(1) and two equivalent S(2) atoms. Zn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted ZnS4 trigonal pyramids that share corners with four equivalent Cu(1)S4 tetrahedra. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_MgZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   5.736
_cell_length_c   6.925
_cell_angle_alpha   120.813
_cell_angle_beta   123.679
_cell_angle_gamma   77.889
_symmetry_Int_Tables_number   1
_cell_volume   182.884
_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  0.053  0.553  0.107  1.0
  Zn  Zn1  1  0.710  0.210  0.421  1.0
  Cu  Cu2  1  0.003  0.003  0.005  1.0
  Cu  Cu3  1  0.349  0.849  0.698  1.0
  Sn  Sn4  1  0.419  0.419  0.838  1.0
  S  S5  1  0.383  0.867  0.227  1.0
  S  S6  1  0.844  0.361  0.227  1.0
  S  S7  1  0.051  0.093  0.738  1.0
  S  S8  1  0.687  0.645  0.738  1.0
[/CIF]
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