The crystal structure described by NaCu5S3 crystallizes in the hexagonal P6_322 space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1) and six equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent S(1) atoms. In the second Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_NaCu5S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   6.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.879
_cell_formula_units_Z   2
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  0.250  1.0
  Na  Na1  1  0.000  0.000  0.750  1.0
  Cu  Cu2  1  0.569  0.785  0.250  1.0
  Cu  Cu3  1  0.215  0.785  0.250  1.0
  Cu  Cu4  1  0.215  0.431  0.250  1.0
  Cu  Cu5  1  0.785  0.569  0.750  1.0
  Cu  Cu6  1  0.785  0.215  0.750  1.0
  Cu  Cu7  1  0.431  0.215  0.750  1.0
  Cu  Cu8  1  0.667  0.333  0.448  1.0
  Cu  Cu9  1  0.333  0.667  0.552  1.0
  Cu  Cu10  1  0.333  0.667  0.948  1.0
  Cu  Cu11  1  0.667  0.333  0.052  1.0
  S  S12  1  0.656  0.000  0.000  1.0
  S  S13  1  0.000  0.656  0.000  1.0
  S  S14  1  0.344  0.344  0.000  1.0
  S  S15  1  0.344  0.000  0.500  1.0
  S  S16  1  0.000  0.344  0.500  1.0
  S  S17  1  0.656  0.656  0.500  1.0
[/CIF]
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The crystal structure described by NaCu5S3 crystallizes in the hexagonal P6_322 space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1) and six equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent S(1) atoms. In the second Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_NaCu5S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   6.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.879
_cell_formula_units_Z   2
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  0.250  1.0
  Na  Na1  1  0.000  0.000  0.750  1.0
  Cu  Cu2  1  0.569  0.785  0.250  1.0
  Cu  Cu3  1  0.215  0.785  0.250  1.0
  Cu  Cu4  1  0.215  0.431  0.250  1.0
  Cu  Cu5  1  0.785  0.569  0.750  1.0
  Cu  Cu6  1  0.785  0.215  0.750  1.0
  Cu  Cu7  1  0.431  0.215  0.750  1.0
  Cu  Cu8  1  0.667  0.333  0.448  1.0
  Cu  Cu9  1  0.333  0.667  0.552  1.0
  Cu  Cu10  1  0.333  0.667  0.948  1.0
  Cu  Cu11  1  0.667  0.333  0.052  1.0
  S  S12  1  0.656  0.000  0.000  1.0
  S  S13  1  0.000  0.656  0.000  1.0
  S  S14  1  0.344  0.344  0.000  1.0
  S  S15  1  0.344  0.000  0.500  1.0
  S  S16  1  0.000  0.344  0.500  1.0
  S  S17  1  0.656  0.656  0.500  1.0
[/CIF]
.