The material described by CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Fe(1)S4 tetrahedra. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form corner-sharing SFe2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_FeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.705
_cell_length_b   3.705
_cell_length_c   5.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.579
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.000  0.255  1.0
  S  S3  1  0.000  0.500  0.745  1.0
[/CIF]
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The material described by CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Fe(1)S4 tetrahedra. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form corner-sharing SFe2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_FeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.705
_cell_length_b   3.705
_cell_length_c   5.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.579
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.000  0.255  1.0
  S  S3  1  0.000  0.500  0.745  1.0
[/CIF]
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