The material described by CuFe2S3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Fe(2)S4 tetrahedra. Cu(1) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Cu(1) atoms to form SFeCu3 tetrahedra that share corners with three equivalent S(3)Fe3Cu tetrahedra, corners with three equivalent S(2)Fe4 tetrahedra, and corners with six equivalent S(1)FeCu3 tetrahedra. In the second S site, S(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form SFe4 tetrahedra that share corners with three equivalent S(3)Fe3Cu tetrahedra, corners with three equivalent S(1)FeCu3 tetrahedra, and corners with six equivalent S(2)Fe4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(2) and one Cu(1) atom to form SFe3Cu tetrahedra that share corners with three equivalent S(2)Fe4 tetrahedra, corners with three equivalent S(1)FeCu3 tetrahedra, and corners with six equivalent S(3)Fe3Cu tetrahedra. is represented by the CIF file [CIF]
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.753
_cell_length_b   3.753
_cell_length_c   9.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.987
_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  0.238  1.0
  Fe  Fe1  1  0.667  0.333  0.584  1.0
  Cu  Cu2  1  0.333  0.667  0.927  1.0
  S  S3  1  0.000  0.000  0.996  1.0
  S  S4  1  0.667  0.333  0.331  1.0
  S  S5  1  0.333  0.667  0.674  1.0
[/CIF]
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The material described by CuFe2S3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Fe(2)S4 tetrahedra. Cu(1) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Cu(1) atoms to form SFeCu3 tetrahedra that share corners with three equivalent S(3)Fe3Cu tetrahedra, corners with three equivalent S(2)Fe4 tetrahedra, and corners with six equivalent S(1)FeCu3 tetrahedra. In the second S site, S(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form SFe4 tetrahedra that share corners with three equivalent S(3)Fe3Cu tetrahedra, corners with three equivalent S(1)FeCu3 tetrahedra, and corners with six equivalent S(2)Fe4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(2) and one Cu(1) atom to form SFe3Cu tetrahedra that share corners with three equivalent S(2)Fe4 tetrahedra, corners with three equivalent S(1)FeCu3 tetrahedra, and corners with six equivalent S(3)Fe3Cu tetrahedra. is represented by the CIF file [CIF]
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.753
_cell_length_b   3.753
_cell_length_c   9.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.987
_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  0.238  1.0
  Fe  Fe1  1  0.667  0.333  0.584  1.0
  Cu  Cu2  1  0.333  0.667  0.927  1.0
  S  S3  1  0.000  0.000  0.996  1.0
  S  S4  1  0.667  0.333  0.331  1.0
  S  S5  1  0.333  0.667  0.674  1.0
[/CIF]
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