The structure described by Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. Fe(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1) and four equivalent Cu(3) atoms to form SFe2Cu4 octahedra that share corners with four equivalent S(2)FeCu2Sb tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to one Fe(1), two equivalent Cu(1), and one Sb(1) atom to form SFeCu2Sb tetrahedra that share  a cornercorner with one S(1)Fe2Cu4 octahedra, corners with three equivalent S(2)FeCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Fe2Cu4 octahedra, corners with three equivalent S(2)FeCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Fe2Cu10Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.003
_cell_length_c   9.003
_cell_angle_alpha   109.569
_cell_angle_beta   109.569
_cell_angle_gamma   109.277
_symmetry_Int_Tables_number   1
_cell_volume   561.652
_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
  Fe  Fe0  1  0.776  0.776  0.000  1.0
  Fe  Fe1  1  0.224  0.224  0.000  1.0
  Cu  Cu2  1  0.500  0.750  0.250  1.0
  Cu  Cu3  1  0.250  0.500  0.750  1.0
  Cu  Cu4  1  0.750  0.250  0.500  1.0
  Cu  Cu5  1  0.750  0.500  0.250  1.0
  Cu  Cu6  1  0.500  0.250  0.750  1.0
  Cu  Cu7  1  0.250  0.750  0.500  1.0
  Cu  Cu8  1  0.000  0.778  0.778  1.0
  Cu  Cu9  1  0.778  0.000  0.778  1.0
  Cu  Cu10  1  0.000  0.222  0.222  1.0
  Cu  Cu11  1  0.222  0.000  0.222  1.0
  Sb  Sb12  1  0.457  0.457  0.452  1.0
  Sb  Sb13  1  0.005  0.005  0.548  1.0
  Sb  Sb14  1  0.995  0.543  0.000  1.0
  Sb  Sb15  1  0.543  0.995  0.000  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.519  0.519  0.771  1.0
  S  S18  1  0.768  0.519  0.518  1.0
  S  S19  1  0.519  0.768  0.518  1.0
  S  S20  1  0.749  0.749  0.229  1.0
  S  S21  1  0.001  0.250  0.482  1.0
  S  S22  1  0.250  0.001  0.482  1.0
  S  S23  1  0.251  0.481  0.000  1.0
  S  S24  1  0.999  0.481  0.250  1.0
  S  S25  1  0.750  0.232  0.750  1.0
  S  S26  1  0.481  0.251  0.000  1.0
  S  S27  1  0.232  0.750  0.750  1.0
  S  S28  1  0.481  0.999  0.250  1.0
[/CIF]
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The structure described by Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. Fe(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1) and four equivalent Cu(3) atoms to form SFe2Cu4 octahedra that share corners with four equivalent S(2)FeCu2Sb tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to one Fe(1), two equivalent Cu(1), and one Sb(1) atom to form SFeCu2Sb tetrahedra that share  a cornercorner with one S(1)Fe2Cu4 octahedra, corners with three equivalent S(2)FeCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Fe2Cu4 octahedra, corners with three equivalent S(2)FeCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Fe2Cu10Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.003
_cell_length_c   9.003
_cell_angle_alpha   109.569
_cell_angle_beta   109.569
_cell_angle_gamma   109.277
_symmetry_Int_Tables_number   1
_cell_volume   561.652
_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
  Fe  Fe0  1  0.776  0.776  0.000  1.0
  Fe  Fe1  1  0.224  0.224  0.000  1.0
  Cu  Cu2  1  0.500  0.750  0.250  1.0
  Cu  Cu3  1  0.250  0.500  0.750  1.0
  Cu  Cu4  1  0.750  0.250  0.500  1.0
  Cu  Cu5  1  0.750  0.500  0.250  1.0
  Cu  Cu6  1  0.500  0.250  0.750  1.0
  Cu  Cu7  1  0.250  0.750  0.500  1.0
  Cu  Cu8  1  0.000  0.778  0.778  1.0
  Cu  Cu9  1  0.778  0.000  0.778  1.0
  Cu  Cu10  1  0.000  0.222  0.222  1.0
  Cu  Cu11  1  0.222  0.000  0.222  1.0
  Sb  Sb12  1  0.457  0.457  0.452  1.0
  Sb  Sb13  1  0.005  0.005  0.548  1.0
  Sb  Sb14  1  0.995  0.543  0.000  1.0
  Sb  Sb15  1  0.543  0.995  0.000  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.519  0.519  0.771  1.0
  S  S18  1  0.768  0.519  0.518  1.0
  S  S19  1  0.519  0.768  0.518  1.0
  S  S20  1  0.749  0.749  0.229  1.0
  S  S21  1  0.001  0.250  0.482  1.0
  S  S22  1  0.250  0.001  0.482  1.0
  S  S23  1  0.251  0.481  0.000  1.0
  S  S24  1  0.999  0.481  0.250  1.0
  S  S25  1  0.750  0.232  0.750  1.0
  S  S26  1  0.481  0.251  0.000  1.0
  S  S27  1  0.232  0.750  0.750  1.0
  S  S28  1  0.481  0.999  0.250  1.0
[/CIF]
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