The crystal structure described by Cu12Sb4S13 crystallizes in the cubic I-43m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form corner-sharing CuS4 tetrahedra. Sb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), two equivalent Cu(2), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(2)Cu6 octahedra and corners with nine equivalent S(1)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second S site, S(2) is bonded to six equivalent Cu(1) atoms to form corner-sharing SCu6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu12Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   8.919
_cell_length_c   8.919
_cell_angle_alpha   109.469
_cell_angle_beta   109.469
_cell_angle_gamma   109.469
_symmetry_Int_Tables_number   1
_cell_volume   546.123
_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
  Cu  Cu0  1  0.777  0.777  1.000  1.0
  Cu  Cu1  1  0.000  0.223  0.223  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.223  1.000  0.223  1.0
  Cu  Cu4  1  0.000  0.777  0.777  1.0
  Cu  Cu5  1  0.223  0.223  0.000  1.0
  Cu  Cu6  1  0.777  1.000  0.777  1.0
  Cu  Cu7  1  0.500  0.750  0.250  1.0
  Cu  Cu8  1  0.750  0.500  0.250  1.0
  Cu  Cu9  1  0.250  0.500  0.750  1.0
  Cu  Cu10  1  0.500  0.250  0.750  1.0
  Cu  Cu11  1  0.250  0.750  0.500  1.0
  Sb  Sb12  1  0.000  0.455  0.000  1.0
  Sb  Sb13  1  0.000  0.000  0.455  1.0
  Sb  Sb14  1  0.455  0.000  0.000  1.0
  Sb  Sb15  1  0.545  0.545  0.545  1.0
  S  S16  1  0.518  1.000  0.752  1.0
  S  S17  1  0.248  0.767  0.248  1.0
  S  S18  1  0.518  0.752  0.000  1.0
  S  S19  1  0.248  0.248  0.767  1.0
  S  S20  1  1.000  0.518  0.752  1.0
  S  S21  1  0.767  0.248  0.248  1.0
  S  S22  1  0.482  0.482  0.233  1.0
  S  S23  1  0.233  0.482  0.482  1.0
  S  S24  1  0.482  0.233  0.482  1.0
  S  S25  1  0.752  0.518  1.000  1.0
  S  S26  1  0.752  1.000  0.518  1.0
  S  S27  1  0.000  0.752  0.518  1.0
  S  S28  1  1.000  1.000  0.000  1.0
[/CIF]
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The crystal structure described by Cu12Sb4S13 crystallizes in the cubic I-43m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form corner-sharing CuS4 tetrahedra. Sb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), two equivalent Cu(2), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(2)Cu6 octahedra and corners with nine equivalent S(1)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second S site, S(2) is bonded to six equivalent Cu(1) atoms to form corner-sharing SCu6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu12Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   8.919
_cell_length_c   8.919
_cell_angle_alpha   109.469
_cell_angle_beta   109.469
_cell_angle_gamma   109.469
_symmetry_Int_Tables_number   1
_cell_volume   546.123
_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
  Cu  Cu0  1  0.777  0.777  1.000  1.0
  Cu  Cu1  1  0.000  0.223  0.223  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.223  1.000  0.223  1.0
  Cu  Cu4  1  0.000  0.777  0.777  1.0
  Cu  Cu5  1  0.223  0.223  0.000  1.0
  Cu  Cu6  1  0.777  1.000  0.777  1.0
  Cu  Cu7  1  0.500  0.750  0.250  1.0
  Cu  Cu8  1  0.750  0.500  0.250  1.0
  Cu  Cu9  1  0.250  0.500  0.750  1.0
  Cu  Cu10  1  0.500  0.250  0.750  1.0
  Cu  Cu11  1  0.250  0.750  0.500  1.0
  Sb  Sb12  1  0.000  0.455  0.000  1.0
  Sb  Sb13  1  0.000  0.000  0.455  1.0
  Sb  Sb14  1  0.455  0.000  0.000  1.0
  Sb  Sb15  1  0.545  0.545  0.545  1.0
  S  S16  1  0.518  1.000  0.752  1.0
  S  S17  1  0.248  0.767  0.248  1.0
  S  S18  1  0.518  0.752  0.000  1.0
  S  S19  1  0.248  0.248  0.767  1.0
  S  S20  1  1.000  0.518  0.752  1.0
  S  S21  1  0.767  0.248  0.248  1.0
  S  S22  1  0.482  0.482  0.233  1.0
  S  S23  1  0.233  0.482  0.482  1.0
  S  S24  1  0.482  0.233  0.482  1.0
  S  S25  1  0.752  0.518  1.000  1.0
  S  S26  1  0.752  1.000  0.518  1.0
  S  S27  1  0.000  0.752  0.518  1.0
  S  S28  1  1.000  1.000  0.000  1.0
[/CIF]
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