The material structure described by Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Fe(1), one Cu(1), and two equivalent Cu(2) atoms to form corner-sharing SFeCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCu3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   6.352
_cell_angle_alpha   131.448
_cell_angle_beta   131.448
_cell_angle_gamma   71.103
_symmetry_Int_Tables_number   1
_cell_volume   140.967
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  S  S4  1  0.121  0.634  0.000  1.0
  S  S5  1  0.634  0.121  0.000  1.0
  S  S6  1  0.879  0.879  0.513  1.0
  S  S7  1  0.366  0.366  0.487  1.0
[/CIF]
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The material structure described by Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Fe(1), one Cu(1), and two equivalent Cu(2) atoms to form corner-sharing SFeCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCu3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   6.352
_cell_angle_alpha   131.448
_cell_angle_beta   131.448
_cell_angle_gamma   71.103
_symmetry_Int_Tables_number   1
_cell_volume   140.967
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  S  S4  1  0.121  0.634  0.000  1.0
  S  S5  1  0.634  0.121  0.000  1.0
  S  S6  1  0.879  0.879  0.513  1.0
  S  S7  1  0.366  0.366  0.487  1.0
[/CIF]
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