The material structure described by Cu2ZnSnS2Se2 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra, corners with four equivalent Zn(1)Se2S2 tetrahedra, and corners with four equivalent Sn(1)Se2S2 tetrahedra. Zn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent Sn(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Sn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form SnSe2S2 tetrahedra that share corners with four equivalent Zn(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. 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 Se(1)ZnCu2Sn tetrahedra and corners with eight 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 S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(1)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2Sn(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.885
_cell_length_b   6.864
_cell_length_c   5.596
_cell_angle_alpha   66.179
_cell_angle_beta   65.787
_cell_angle_gamma   48.034
_symmetry_Int_Tables_number   1
_cell_volume   176.034
_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  0.009  0.009  0.991  1.0
  Cu  Cu1  1  0.239  0.239  0.261  1.0
  Cu  Cu2  1  0.739  0.739  0.761  1.0
  Sn  Sn3  1  0.506  0.506  0.494  1.0
  Se  Se4  1  0.106  0.628  0.372  1.0
  Se  Se5  1  0.628  0.106  0.894  1.0
  S  S6  1  0.379  0.893  0.621  1.0
  S  S7  1  0.893  0.379  0.107  1.0
[/CIF]
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The material structure described by Cu2ZnSnS2Se2 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra, corners with four equivalent Zn(1)Se2S2 tetrahedra, and corners with four equivalent Sn(1)Se2S2 tetrahedra. Zn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent Sn(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Sn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form SnSe2S2 tetrahedra that share corners with four equivalent Zn(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. 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 Se(1)ZnCu2Sn tetrahedra and corners with eight 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 S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(1)ZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2Sn(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.885
_cell_length_b   6.864
_cell_length_c   5.596
_cell_angle_alpha   66.179
_cell_angle_beta   65.787
_cell_angle_gamma   48.034
_symmetry_Int_Tables_number   1
_cell_volume   176.034
_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  0.009  0.009  0.991  1.0
  Cu  Cu1  1  0.239  0.239  0.261  1.0
  Cu  Cu2  1  0.739  0.739  0.761  1.0
  Sn  Sn3  1  0.506  0.506  0.494  1.0
  Se  Se4  1  0.106  0.628  0.372  1.0
  Se  Se5  1  0.628  0.106  0.894  1.0
  S  S6  1  0.379  0.893  0.621  1.0
  S  S7  1  0.893  0.379  0.107  1.0
[/CIF]
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