The crystal structure described by Cu3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, 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 Cu(2)S4 tetrahedra, and corners with four equivalent Sb(1)S4 tetrahedra. In the second Cu site, Cu(2) 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 Sb(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Sb(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SbS4 tetrahedra that share corners with four equivalent Cu(2)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 one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.527
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.821
_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  0.507  0.329  0.252  1.0
  Cu  Cu1  1  0.007  0.671  0.752  1.0
  Cu  Cu2  1  0.007  0.671  0.248  1.0
  Cu  Cu3  1  0.504  0.834  0.000  1.0
  Cu  Cu4  1  0.507  0.329  0.748  1.0
  Cu  Cu5  1  0.004  0.166  0.500  1.0
  Sb  Sb6  1  0.004  0.168  0.000  1.0
  Sb  Sb7  1  0.504  0.832  0.500  1.0
  S  S8  1  0.371  0.655  0.763  1.0
  S  S9  1  0.871  0.345  0.737  1.0
  S  S10  1  0.896  0.831  0.500  1.0
  S  S11  1  0.371  0.655  0.237  1.0
  S  S12  1  0.869  0.819  0.000  1.0
  S  S13  1  0.871  0.345  0.263  1.0
  S  S14  1  0.369  0.181  0.500  1.0
  S  S15  1  0.396  0.169  0.000  1.0
[/CIF]
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The crystal structure described by Cu3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, 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 Cu(2)S4 tetrahedra, and corners with four equivalent Sb(1)S4 tetrahedra. In the second Cu site, Cu(2) 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 Sb(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Sb(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SbS4 tetrahedra that share corners with four equivalent Cu(2)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 one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.257
_cell_length_b   6.527
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.821
_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  0.507  0.329  0.252  1.0
  Cu  Cu1  1  0.007  0.671  0.752  1.0
  Cu  Cu2  1  0.007  0.671  0.248  1.0
  Cu  Cu3  1  0.504  0.834  0.000  1.0
  Cu  Cu4  1  0.507  0.329  0.748  1.0
  Cu  Cu5  1  0.004  0.166  0.500  1.0
  Sb  Sb6  1  0.004  0.168  0.000  1.0
  Sb  Sb7  1  0.504  0.832  0.500  1.0
  S  S8  1  0.371  0.655  0.763  1.0
  S  S9  1  0.871  0.345  0.737  1.0
  S  S10  1  0.896  0.831  0.500  1.0
  S  S11  1  0.371  0.655  0.237  1.0
  S  S12  1  0.869  0.819  0.000  1.0
  S  S13  1  0.871  0.345  0.263  1.0
  S  S14  1  0.369  0.181  0.500  1.0
  S  S15  1  0.396  0.169  0.000  1.0
[/CIF]
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