data_ZnCu2Sn(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.86
_cell_length_c   5.6
_cell_angle_alpha   66.18
_cell_angle_beta   65.79
_cell_angle_gamma   48.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Sn(SeS)2
_chemical_formula_sum   'Zn1 Cu2 Sn1 Se2 S2'
_cell_volume   176.03
_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  0.94  0.98  0.14  1.0
  Cu  Cu1  1  0.97  0.99  0.93  1.0
  Cu  Cu2  1  0.91  0.96  0.55  1.0
  Sn  Sn3  1  0.94  0.98  0.56  1.0
  Se  Se4  1  0.94  0.9  0.12  1.0
  Se  Se5  1  0.94  0.05  0.12  1.0
  S  S6  1  0.92  0.98  0.09  1.0
  S  S7  1  0.96  0.98  0.09  1.0

data_ZnCu2Sn(SeS)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   6.86
_cell_angle_alpha   113.82
_cell_angle_beta   113.82
_cell_angle_gamma   90.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Sn(SeS)2
_chemical_formula_sum   'Zn1 Cu2 Sn1 Se2 S2'
_cell_volume   176.03
_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  0.95  0.02  0.09  1.0
  Cu  Cu1  1  0.11  0.01  0.04  1.0
  Cu  Cu2  1  0.58  0.04  0.13  1.0
  Sn  Sn3  1  0.53  0.02  0.09  1.0
  Se  Se4  1  0.04  0.1  0.16  1.0
  Se  Se5  1  0.9  0.95  0.01  1.0
  S  S6  1  0.02  0.02  0.11  1.0
  S  S7  1  0.97  0.02  0.06  1.0

Zn Cu Cu Sn Se Se S S
Cu2ZnSnS2Se2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one bronze molecule and one CuZn(SeS)2 cluster. In the CuZn(SeS)2 cluster, Cu(1) is bonded in a 2-coordinate geometry to one S(1) and one S(2) atom. The Cu(1)-S(1) bond length is 0.81 Å. The Cu(1)-S(2) bond length is 0.85 Å. Zn(1) is bonded in a distorted single-bond geometry to one Se(1), one Se(2), and one S(2) atom. The Zn(1)-Se(1) bond length is 0.57 Å. The Zn(1)-Se(2) bond length is 0.46 Å. The Zn(1)-S(2) bond length is 0.26 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Zn(1) and one S(1) atom. The Se(1)-S(1) bond length is 0.39 Å. In the second Se site, Se(2) is bonded in a single-bond geometry to one Zn(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Cu(1), one Se(1), and one S(2) atom. The S(1)-S(2) bond length is 0.32 Å. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Cu(1), one Zn(1), and one S(1) atom.