The material structure described by NaCuFeS2 crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Na(1)S6 octahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-50°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-49°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted SNa3FeCu3 pentagonal bipyramids that share corners with three equivalent S(2)Na3Fe3Cu pentagonal bipyramids, edges with six equivalent S(2)Na3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Na3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded to three equivalent Na(1), three equivalent Fe(1), and one Cu(1) atom to form distorted SNa3Fe3Cu pentagonal bipyramids that share corners with three equivalent S(1)Na3FeCu3 pentagonal bipyramids, edges with six equivalent S(2)Na3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Na3FeCu3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_NaFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.850
_cell_length_c   6.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.054
_cell_angle_gamma   119.956
_symmetry_Int_Tables_number   1
_cell_volume   88.471
_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
  Na  Na0  1  0.000  0.000  0.994  1.0
  Fe  Fe1  1  0.667  0.334  0.388  1.0
  Cu  Cu2  1  0.332  0.666  0.621  1.0
  S  S3  1  0.667  0.334  0.726  1.0
  S  S4  1  0.333  0.666  0.272  1.0
[/CIF]
.
The material structure described by NaCuFeS2 crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Na(1)S6 octahedra, edges with three equivalent Fe(1)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-50°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-49°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted SNa3FeCu3 pentagonal bipyramids that share corners with three equivalent S(2)Na3Fe3Cu pentagonal bipyramids, edges with six equivalent S(2)Na3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Na3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded to three equivalent Na(1), three equivalent Fe(1), and one Cu(1) atom to form distorted SNa3Fe3Cu pentagonal bipyramids that share corners with three equivalent S(1)Na3FeCu3 pentagonal bipyramids, edges with six equivalent S(2)Na3Fe3Cu pentagonal bipyramids, and edges with six equivalent S(1)Na3FeCu3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_NaFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.850
_cell_length_c   6.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.054
_cell_angle_gamma   119.956
_symmetry_Int_Tables_number   1
_cell_volume   88.471
_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
  Na  Na0  1  0.000  0.000  0.994  1.0
  Fe  Fe1  1  0.667  0.334  0.388  1.0
  Cu  Cu2  1  0.332  0.666  0.621  1.0
  S  S3  1  0.667  0.334  0.726  1.0
  S  S4  1  0.333  0.666  0.272  1.0
[/CIF]
.