The material structure described by Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with five equivalent Cu(2)Se4 tetrahedra, and corners with five equivalent Sn(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with two equivalent Sn(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Cu(2)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), one Cu(2), and two equivalent Sn(1) atoms to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(1)Cu2Sn2 tetrahedra, corners with five equivalent Se(2)Cu3Sn tetrahedra, and corners with five equivalent Se(3)Cu3Sn tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2), two equivalent Cu(1), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu3Sn tetrahedra, corners with five equivalent Se(1)Cu2Sn2 tetrahedra, and corners with five equivalent Se(3)Cu3Sn tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), two equivalent Cu(2), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu3Sn tetrahedra, corners with five equivalent Se(1)Cu2Sn2 tetrahedra, and corners with five equivalent Se(2)Cu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu2SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.055
_cell_length_b   7.055
_cell_length_c   7.096
_cell_angle_alpha   80.310
_cell_angle_beta   80.310
_cell_angle_gamma   119.981
_symmetry_Int_Tables_number   1
_cell_volume   288.049
_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
  Cu  Cu0  1  0.112  0.619  0.380  1.0
  Cu  Cu1  1  0.619  0.112  0.880  1.0
  Cu  Cu2  1  0.962  0.798  0.880  1.0
  Cu  Cu3  1  0.798  0.962  0.380  1.0
  Sn  Sn4  1  0.266  0.448  0.897  1.0
  Sn  Sn5  1  0.448  0.266  0.397  1.0
  Se  Se6  1  0.603  0.416  0.995  1.0
  Se  Se7  1  0.764  0.240  0.519  1.0
  Se  Se8  1  0.883  0.051  0.018  1.0
  Se  Se9  1  0.416  0.603  0.495  1.0
  Se  Se10  1  0.051  0.883  0.518  1.0
  Se  Se11  1  0.240  0.764  0.019  1.0
[/CIF]
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The material structure described by Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with five equivalent Cu(2)Se4 tetrahedra, and corners with five equivalent Sn(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with two equivalent Sn(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Cu(2)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), one Cu(2), and two equivalent Sn(1) atoms to form SeCu2Sn2 tetrahedra that share corners with two equivalent Se(1)Cu2Sn2 tetrahedra, corners with five equivalent Se(2)Cu3Sn tetrahedra, and corners with five equivalent Se(3)Cu3Sn tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2), two equivalent Cu(1), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(2)Cu3Sn tetrahedra, corners with five equivalent Se(1)Cu2Sn2 tetrahedra, and corners with five equivalent Se(3)Cu3Sn tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), two equivalent Cu(2), and one Sn(1) atom to form SeCu3Sn tetrahedra that share corners with two equivalent Se(3)Cu3Sn tetrahedra, corners with five equivalent Se(1)Cu2Sn2 tetrahedra, and corners with five equivalent Se(2)Cu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu2SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.055
_cell_length_b   7.055
_cell_length_c   7.096
_cell_angle_alpha   80.310
_cell_angle_beta   80.310
_cell_angle_gamma   119.981
_symmetry_Int_Tables_number   1
_cell_volume   288.049
_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
  Cu  Cu0  1  0.112  0.619  0.380  1.0
  Cu  Cu1  1  0.619  0.112  0.880  1.0
  Cu  Cu2  1  0.962  0.798  0.880  1.0
  Cu  Cu3  1  0.798  0.962  0.380  1.0
  Sn  Sn4  1  0.266  0.448  0.897  1.0
  Sn  Sn5  1  0.448  0.266  0.397  1.0
  Se  Se6  1  0.603  0.416  0.995  1.0
  Se  Se7  1  0.764  0.240  0.519  1.0
  Se  Se8  1  0.883  0.051  0.018  1.0
  Se  Se9  1  0.416  0.603  0.495  1.0
  Se  Se10  1  0.051  0.883  0.518  1.0
  Se  Se11  1  0.240  0.764  0.019  1.0
[/CIF]
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