The material structure described by Na(CuS)4 crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent Cu(2) and six equivalent S(2) atoms to form distorted NaCu6S6 cuboctahedra that share corners with six equivalent Cu(1)S4 tetrahedra and faces with six equivalent Na(1)Cu6S6 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Na(1)Cu6S6 cuboctahedra, corners with three equivalent S(1)Cu3S tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent Na(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SCu3S tetrahedra that share corners with three equivalent Cu(1)S4 tetrahedra and corners with six equivalent S(1)Cu3S tetrahedra. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Cu(1), and three equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Na(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   150.085
_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  0.500  1.0
  Cu  Cu1  1  0.667  0.333  0.852  1.0
  Cu  Cu2  1  0.333  0.667  0.148  1.0
  Cu  Cu3  1  0.333  0.667  0.688  1.0
  Cu  Cu4  1  0.667  0.333  0.312  1.0
  S  S5  1  0.000  0.000  0.913  1.0
  S  S6  1  0.000  0.000  0.087  1.0
  S  S7  1  0.667  0.333  0.659  1.0
  S  S8  1  0.333  0.667  0.341  1.0
[/CIF]
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The material structure described by Na(CuS)4 crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent Cu(2) and six equivalent S(2) atoms to form distorted NaCu6S6 cuboctahedra that share corners with six equivalent Cu(1)S4 tetrahedra and faces with six equivalent Na(1)Cu6S6 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Na(1)Cu6S6 cuboctahedra, corners with three equivalent S(1)Cu3S tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent Na(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SCu3S tetrahedra that share corners with three equivalent Cu(1)S4 tetrahedra and corners with six equivalent S(1)Cu3S tetrahedra. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Cu(1), and three equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Na(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.793
_cell_length_b   3.793
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   150.085
_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  0.500  1.0
  Cu  Cu1  1  0.667  0.333  0.852  1.0
  Cu  Cu2  1  0.333  0.667  0.148  1.0
  Cu  Cu3  1  0.333  0.667  0.688  1.0
  Cu  Cu4  1  0.667  0.333  0.312  1.0
  S  S5  1  0.000  0.000  0.913  1.0
  S  S6  1  0.000  0.000  0.087  1.0
  S  S7  1  0.667  0.333  0.659  1.0
  S  S8  1  0.333  0.667  0.341  1.0
[/CIF]
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