The structure described by Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(2)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. Zn(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Cu(2)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. Sn(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Cu(2)Se3S tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(2)ZnCu2Sn tetrahedra, corners with four equivalent Se(3)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(3)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. S(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent Se(3)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   5.694
_cell_length_c   6.953
_cell_angle_alpha   114.009
_cell_angle_beta   114.096
_cell_angle_gamma   90.132
_symmetry_Int_Tables_number   1
_cell_volume   184.042
_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
  Zn  Zn0  1  0.255  0.736  0.493  1.0
  Cu  Cu1  1  0.016  0.016  0.010  1.0
  Cu  Cu2  1  0.734  0.255  0.490  1.0
  Sn  Sn3  1  0.495  0.494  0.005  1.0
  Se  Se4  1  0.889  0.898  0.262  1.0
  Se  Se5  1  0.100  0.630  0.741  1.0
  Se  Se6  1  0.640  0.110  0.740  1.0
  S  S7  1  0.371  0.362  0.259  1.0
[/CIF]
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The structure described by Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(2)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. Zn(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Cu(2)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. Sn(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Cu(2)Se3S tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(2)ZnCu2Sn tetrahedra, corners with four equivalent Se(3)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(3)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. S(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent Se(3)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   5.694
_cell_length_c   6.953
_cell_angle_alpha   114.009
_cell_angle_beta   114.096
_cell_angle_gamma   90.132
_symmetry_Int_Tables_number   1
_cell_volume   184.042
_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
  Zn  Zn0  1  0.255  0.736  0.493  1.0
  Cu  Cu1  1  0.016  0.016  0.010  1.0
  Cu  Cu2  1  0.734  0.255  0.490  1.0
  Sn  Sn3  1  0.495  0.494  0.005  1.0
  Se  Se4  1  0.889  0.898  0.262  1.0
  Se  Se5  1  0.100  0.630  0.741  1.0
  Se  Se6  1  0.640  0.110  0.740  1.0
  S  S7  1  0.371  0.362  0.259  1.0
[/CIF]
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