The material described by Cu2ZnSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   6.688
_cell_length_c   7.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   329.476
_cell_formula_units_Z   2
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  0.501  0.840  0.500  1.0
  Zn  Zn1  1  0.001  0.160  0.000  1.0
  Cu  Cu2  1  0.498  0.330  0.752  1.0
  Cu  Cu3  1  0.498  0.330  0.248  1.0
  Cu  Cu4  1  0.998  0.670  0.748  1.0
  Cu  Cu5  1  0.998  0.670  0.252  1.0
  Sn  Sn6  1  0.001  0.170  0.500  1.0
  Sn  Sn7  1  0.501  0.830  0.000  1.0
  S  S8  1  0.134  0.345  0.759  1.0
  S  S9  1  0.134  0.345  0.241  1.0
  S  S10  1  0.634  0.655  0.741  1.0
  S  S11  1  0.634  0.655  0.259  1.0
  S  S12  1  0.612  0.177  0.500  1.0
  S  S13  1  0.112  0.823  0.000  1.0
  S  S14  1  0.128  0.821  0.500  1.0
  S  S15  1  0.628  0.179  0.000  1.0
[/CIF]
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The material described by Cu2ZnSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   6.688
_cell_length_c   7.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   329.476
_cell_formula_units_Z   2
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  0.501  0.840  0.500  1.0
  Zn  Zn1  1  0.001  0.160  0.000  1.0
  Cu  Cu2  1  0.498  0.330  0.752  1.0
  Cu  Cu3  1  0.498  0.330  0.248  1.0
  Cu  Cu4  1  0.998  0.670  0.748  1.0
  Cu  Cu5  1  0.998  0.670  0.252  1.0
  Sn  Sn6  1  0.001  0.170  0.500  1.0
  Sn  Sn7  1  0.501  0.830  0.000  1.0
  S  S8  1  0.134  0.345  0.759  1.0
  S  S9  1  0.134  0.345  0.241  1.0
  S  S10  1  0.634  0.655  0.741  1.0
  S  S11  1  0.634  0.655  0.259  1.0
  S  S12  1  0.612  0.177  0.500  1.0
  S  S13  1  0.112  0.823  0.000  1.0
  S  S14  1  0.128  0.821  0.500  1.0
  S  S15  1  0.628  0.179  0.000  1.0
[/CIF]
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