The material described by Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1), two equivalent Se(2), 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), two equivalent Se(2), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Sn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. Sn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Zn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Cu(1), 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 two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   6.972
_cell_angle_alpha   66.059
_cell_angle_beta   66.059
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   183.235
_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  0.004  0.004  0.007  1.0
  Cu  Cu1  1  0.762  0.245  0.493  1.0
  Cu  Cu2  1  0.245  0.762  0.493  1.0
  Sn  Sn3  1  0.490  0.490  0.006  1.0
  Se  Se4  1  0.622  0.622  0.272  1.0
  Se  Se5  1  0.894  0.375  0.731  1.0
  Se  Se6  1  0.375  0.894  0.731  1.0
  S  S7  1  0.108  0.108  0.267  1.0
[/CIF]
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The material described by Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1), two equivalent Se(2), 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), two equivalent Se(2), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Sn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. Sn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Zn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Cu(1), 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 two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   6.972
_cell_angle_alpha   66.059
_cell_angle_beta   66.059
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   183.235
_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  0.004  0.004  0.007  1.0
  Cu  Cu1  1  0.762  0.245  0.493  1.0
  Cu  Cu2  1  0.245  0.762  0.493  1.0
  Sn  Sn3  1  0.490  0.490  0.006  1.0
  Se  Se4  1  0.622  0.622  0.272  1.0
  Se  Se5  1  0.894  0.375  0.731  1.0
  Se  Se6  1  0.375  0.894  0.731  1.0
  S  S7  1  0.108  0.108  0.267  1.0
[/CIF]
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