The structure described by Cu12As4S13 crystallizes in the cubic I-43m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. As(1) is bonded in a distorted trigonal non-coplanar 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(2), two equivalent Cu(1), and one As(1) atom to form SCu3As tetrahedra that share  a cornercorner with one S(2)Cu6 octahedra and corners with nine equivalent S(1)Cu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S site, S(2) is bonded to six equivalent Cu(2) atoms to form corner-sharing SCu6 octahedra. is represented by the CIF card [CIF]
data_Cu12As4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.783
_cell_length_b   8.783
_cell_length_c   8.783
_cell_angle_alpha   109.468
_cell_angle_beta   109.469
_cell_angle_gamma   109.469
_symmetry_Int_Tables_number   1
_cell_volume   521.569
_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  0.250  0.500  0.750  1.0
  Cu  Cu1  1  0.500  0.750  0.250  1.0
  Cu  Cu2  1  0.500  0.250  0.750  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.750  0.500  0.250  1.0
  Cu  Cu6  1  0.222  1.000  0.222  1.0
  Cu  Cu7  1  1.000  0.778  0.778  1.0
  Cu  Cu8  1  1.000  0.222  0.222  1.0
  Cu  Cu9  1  0.778  0.778  1.000  1.0
  Cu  Cu10  1  0.222  0.222  1.000  1.0
  Cu  Cu11  1  0.778  1.000  0.778  1.0
  As  As12  1  1.000  1.000  0.527  1.0
  As  As13  1  0.527  1.000  1.000  1.0
  As  As14  1  1.000  0.527  0.000  1.0
  As  As15  1  0.473  0.473  0.473  1.0
  S  S16  1  0.760  0.760  0.240  1.0
  S  S17  1  0.480  0.240  1.000  1.0
  S  S18  1  0.240  0.480  0.000  1.0
  S  S19  1  0.520  0.760  0.520  1.0
  S  S20  1  0.480  0.000  0.240  1.0
  S  S21  1  0.000  0.480  0.240  1.0
  S  S22  1  0.760  0.520  0.520  1.0
  S  S23  1  0.240  0.760  0.760  1.0
  S  S24  1  0.760  0.240  0.760  1.0
  S  S25  1  0.240  1.000  0.480  1.0
  S  S26  1  0.000  0.240  0.480  1.0
  S  S27  1  0.520  0.520  0.760  1.0
  S  S28  1  1.000  1.000  1.000  1.0
[/CIF]
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The structure described by Cu12As4S13 crystallizes in the cubic I-43m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. As(1) is bonded in a distorted trigonal non-coplanar 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(2), two equivalent Cu(1), and one As(1) atom to form SCu3As tetrahedra that share  a cornercorner with one S(2)Cu6 octahedra and corners with nine equivalent S(1)Cu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S site, S(2) is bonded to six equivalent Cu(2) atoms to form corner-sharing SCu6 octahedra. is represented by the CIF card [CIF]
data_Cu12As4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.783
_cell_length_b   8.783
_cell_length_c   8.783
_cell_angle_alpha   109.468
_cell_angle_beta   109.469
_cell_angle_gamma   109.469
_symmetry_Int_Tables_number   1
_cell_volume   521.569
_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  0.250  0.500  0.750  1.0
  Cu  Cu1  1  0.500  0.750  0.250  1.0
  Cu  Cu2  1  0.500  0.250  0.750  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.750  0.500  0.250  1.0
  Cu  Cu6  1  0.222  1.000  0.222  1.0
  Cu  Cu7  1  1.000  0.778  0.778  1.0
  Cu  Cu8  1  1.000  0.222  0.222  1.0
  Cu  Cu9  1  0.778  0.778  1.000  1.0
  Cu  Cu10  1  0.222  0.222  1.000  1.0
  Cu  Cu11  1  0.778  1.000  0.778  1.0
  As  As12  1  1.000  1.000  0.527  1.0
  As  As13  1  0.527  1.000  1.000  1.0
  As  As14  1  1.000  0.527  0.000  1.0
  As  As15  1  0.473  0.473  0.473  1.0
  S  S16  1  0.760  0.760  0.240  1.0
  S  S17  1  0.480  0.240  1.000  1.0
  S  S18  1  0.240  0.480  0.000  1.0
  S  S19  1  0.520  0.760  0.520  1.0
  S  S20  1  0.480  0.000  0.240  1.0
  S  S21  1  0.000  0.480  0.240  1.0
  S  S22  1  0.760  0.520  0.520  1.0
  S  S23  1  0.240  0.760  0.760  1.0
  S  S24  1  0.760  0.240  0.760  1.0
  S  S25  1  0.240  1.000  0.480  1.0
  S  S26  1  0.000  0.240  0.480  1.0
  S  S27  1  0.520  0.520  0.760  1.0
  S  S28  1  1.000  1.000  1.000  1.0
[/CIF]
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