The material described by Cu2SnS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and corners with six 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 two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Sn(1) atoms to form SCu2Sn2 tetrahedra that share corners with three equivalent S(1)Cu2Sn2 tetrahedra, corners with four equivalent S(3)Cu3Sn tetrahedra, and corners with five equivalent S(2)Cu3Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sn(1) atom to form SCu3Sn tetrahedra that share corners with two equivalent S(2)Cu3Sn tetrahedra, corners with five equivalent S(1)Cu2Sn2 tetrahedra, and corners with five equivalent S(3)Cu3Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Sn(1) atom to form SCu3Sn tetrahedra that share corners with three equivalent S(3)Cu3Sn tetrahedra, corners with four equivalent S(1)Cu2Sn2 tetrahedra, and corners with five equivalent S(2)Cu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu2SnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.842
_cell_length_b   12.236
_cell_length_c   6.723
_cell_angle_alpha   79.494
_cell_angle_beta   69.527
_cell_angle_gamma   30.979
_symmetry_Int_Tables_number   1
_cell_volume   494.000
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.905  0.261  0.255  1.0
  Cu  Cu1  1  0.590  0.910  0.590  1.0
  Cu  Cu2  1  0.255  0.579  0.905  1.0
  Cu  Cu3  1  0.989  0.345  0.671  1.0
  Cu  Cu4  1  0.671  0.995  0.989  1.0
  Cu  Cu5  1  0.340  0.660  0.340  1.0
  Cu  Cu6  1  0.083  0.417  0.083  1.0
  Cu  Cu7  1  0.833  0.167  0.833  1.0
  Sn  Sn8  1  0.742  0.099  0.426  1.0
  Sn  Sn9  1  0.426  0.733  0.742  1.0
  Sn  Sn10  1  0.517  0.824  0.151  1.0
  Sn  Sn11  1  0.151  0.508  0.517  1.0
  S  S12  1  0.551  0.105  0.363  1.0
  S  S13  1  0.193  0.797  0.708  1.0
  S  S14  1  0.899  0.434  0.036  1.0
  S  S15  1  0.036  0.631  0.899  1.0
  S  S16  1  0.708  0.302  0.193  1.0
  S  S17  1  0.363  0.980  0.551  1.0
  S  S18  1  0.453  0.057  0.948  1.0
  S  S19  1  0.145  0.699  0.270  1.0
  S  S20  1  0.816  0.351  0.619  1.0
  S  S21  1  0.270  0.887  0.145  1.0
  S  S22  1  0.948  0.542  0.453  1.0
  S  S23  1  0.619  0.214  0.816  1.0
[/CIF]
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The material described by Cu2SnS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and corners with six 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 two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Sn(1) atoms to form SCu2Sn2 tetrahedra that share corners with three equivalent S(1)Cu2Sn2 tetrahedra, corners with four equivalent S(3)Cu3Sn tetrahedra, and corners with five equivalent S(2)Cu3Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sn(1) atom to form SCu3Sn tetrahedra that share corners with two equivalent S(2)Cu3Sn tetrahedra, corners with five equivalent S(1)Cu2Sn2 tetrahedra, and corners with five equivalent S(3)Cu3Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Sn(1) atom to form SCu3Sn tetrahedra that share corners with three equivalent S(3)Cu3Sn tetrahedra, corners with four equivalent S(1)Cu2Sn2 tetrahedra, and corners with five equivalent S(2)Cu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu2SnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.842
_cell_length_b   12.236
_cell_length_c   6.723
_cell_angle_alpha   79.494
_cell_angle_beta   69.527
_cell_angle_gamma   30.979
_symmetry_Int_Tables_number   1
_cell_volume   494.000
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.905  0.261  0.255  1.0
  Cu  Cu1  1  0.590  0.910  0.590  1.0
  Cu  Cu2  1  0.255  0.579  0.905  1.0
  Cu  Cu3  1  0.989  0.345  0.671  1.0
  Cu  Cu4  1  0.671  0.995  0.989  1.0
  Cu  Cu5  1  0.340  0.660  0.340  1.0
  Cu  Cu6  1  0.083  0.417  0.083  1.0
  Cu  Cu7  1  0.833  0.167  0.833  1.0
  Sn  Sn8  1  0.742  0.099  0.426  1.0
  Sn  Sn9  1  0.426  0.733  0.742  1.0
  Sn  Sn10  1  0.517  0.824  0.151  1.0
  Sn  Sn11  1  0.151  0.508  0.517  1.0
  S  S12  1  0.551  0.105  0.363  1.0
  S  S13  1  0.193  0.797  0.708  1.0
  S  S14  1  0.899  0.434  0.036  1.0
  S  S15  1  0.036  0.631  0.899  1.0
  S  S16  1  0.708  0.302  0.193  1.0
  S  S17  1  0.363  0.980  0.551  1.0
  S  S18  1  0.453  0.057  0.948  1.0
  S  S19  1  0.145  0.699  0.270  1.0
  S  S20  1  0.816  0.351  0.619  1.0
  S  S21  1  0.270  0.887  0.145  1.0
  S  S22  1  0.948  0.542  0.453  1.0
  S  S23  1  0.619  0.214  0.816  1.0
[/CIF]
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