The material described by NaAuS crystallizes in the orthorhombic Ccce space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Au(2), two equivalent Au(3), two equivalent S(1), and two equivalent S(2) atoms. In the third Na site, Na(3) is bonded to one Au(3), two equivalent Au(1), one S(1), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one S(1), and one S(2) atom. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent S(1) atoms. In the third Au site, Au(3) is bonded in a distorted hexagonal planar geometry to two equivalent Na(2), two equivalent Na(3), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Au(1), and one Au(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(2), three equivalent Na(3), one Au(1), and one Au(3) atom. is represented by the CIF file [CIF]
data_NaAuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.070
_cell_length_b   13.070
_cell_length_c   7.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.599
_symmetry_Int_Tables_number   1
_cell_volume   1149.952
_cell_formula_units_Z   16
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  0.749  0.749  0.000  1.0
  Na  Na1  1  0.751  0.751  0.500  1.0
  Na  Na2  1  0.249  0.249  0.500  1.0
  Na  Na3  1  0.251  0.251  0.000  1.0
  Na  Na4  1  0.613  0.387  0.000  1.0
  Na  Na5  1  0.113  0.887  0.500  1.0
  Na  Na6  1  0.887  0.113  0.500  1.0
  Na  Na7  1  0.387  0.613  0.000  1.0
  Na  Na8  1  0.374  0.006  0.659  1.0
  Na  Na9  1  0.494  0.126  0.159  1.0
  Na  Na10  1  0.506  0.874  0.159  1.0
  Na  Na11  1  0.626  0.994  0.659  1.0
  Na  Na12  1  0.126  0.494  0.841  1.0
  Na  Na13  1  0.006  0.374  0.341  1.0
  Na  Na14  1  0.994  0.626  0.341  1.0
  Na  Na15  1  0.874  0.506  0.841  1.0
  Au  Au16  1  0.497  0.744  0.530  1.0
  Au  Au17  1  0.756  0.003  0.030  1.0
  Au  Au18  1  0.244  0.997  0.030  1.0
  Au  Au19  1  0.503  0.256  0.530  1.0
  Au  Au20  1  0.003  0.756  0.970  1.0
  Au  Au21  1  0.744  0.497  0.470  1.0
  Au  Au22  1  0.256  0.503  0.470  1.0
  Au  Au23  1  0.997  0.244  0.970  1.0
  Au  Au24  1  0.500  0.500  0.281  1.0
  Au  Au25  1  0.000  0.000  0.781  1.0
  Au  Au26  1  0.000  0.000  0.219  1.0
  Au  Au27  1  0.500  0.500  0.719  1.0
  Au  Au28  1  0.250  0.750  0.750  1.0
  Au  Au29  1  0.750  0.250  0.250  1.0
  Au  Au30  1  0.250  0.750  0.250  1.0
  Au  Au31  1  0.750  0.250  0.750  1.0
  S  S32  1  0.566  0.691  0.261  1.0
  S  S33  1  0.809  0.934  0.761  1.0
  S  S34  1  0.191  0.066  0.761  1.0
  S  S35  1  0.434  0.309  0.261  1.0
  S  S36  1  0.934  0.809  0.239  1.0
  S  S37  1  0.691  0.566  0.739  1.0
  S  S38  1  0.309  0.434  0.739  1.0
  S  S39  1  0.066  0.191  0.239  1.0
  S  S40  1  0.440  0.818  0.787  1.0
  S  S41  1  0.682  0.060  0.287  1.0
  S  S42  1  0.318  0.940  0.287  1.0
  S  S43  1  0.560  0.182  0.787  1.0
  S  S44  1  0.060  0.682  0.713  1.0
  S  S45  1  0.818  0.440  0.213  1.0
  S  S46  1  0.182  0.560  0.213  1.0
  S  S47  1  0.940  0.318  0.713  1.0
[/CIF]
.
The material described by NaAuS crystallizes in the orthorhombic Ccce space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Au(2), two equivalent Au(3), two equivalent S(1), and two equivalent S(2) atoms. In the third Na site, Na(3) is bonded to one Au(3), two equivalent Au(1), one S(1), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NaAu3S4 pentagonal bipyramids. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one S(1), and one S(2) atom. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent S(1) atoms. In the third Au site, Au(3) is bonded in a distorted hexagonal planar geometry to two equivalent Na(2), two equivalent Na(3), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Au(1), and one Au(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(2), three equivalent Na(3), one Au(1), and one Au(3) atom. is represented by the CIF file [CIF]
data_NaAuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.070
_cell_length_b   13.070
_cell_length_c   7.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.599
_symmetry_Int_Tables_number   1
_cell_volume   1149.952
_cell_formula_units_Z   16
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  0.749  0.749  0.000  1.0
  Na  Na1  1  0.751  0.751  0.500  1.0
  Na  Na2  1  0.249  0.249  0.500  1.0
  Na  Na3  1  0.251  0.251  0.000  1.0
  Na  Na4  1  0.613  0.387  0.000  1.0
  Na  Na5  1  0.113  0.887  0.500  1.0
  Na  Na6  1  0.887  0.113  0.500  1.0
  Na  Na7  1  0.387  0.613  0.000  1.0
  Na  Na8  1  0.374  0.006  0.659  1.0
  Na  Na9  1  0.494  0.126  0.159  1.0
  Na  Na10  1  0.506  0.874  0.159  1.0
  Na  Na11  1  0.626  0.994  0.659  1.0
  Na  Na12  1  0.126  0.494  0.841  1.0
  Na  Na13  1  0.006  0.374  0.341  1.0
  Na  Na14  1  0.994  0.626  0.341  1.0
  Na  Na15  1  0.874  0.506  0.841  1.0
  Au  Au16  1  0.497  0.744  0.530  1.0
  Au  Au17  1  0.756  0.003  0.030  1.0
  Au  Au18  1  0.244  0.997  0.030  1.0
  Au  Au19  1  0.503  0.256  0.530  1.0
  Au  Au20  1  0.003  0.756  0.970  1.0
  Au  Au21  1  0.744  0.497  0.470  1.0
  Au  Au22  1  0.256  0.503  0.470  1.0
  Au  Au23  1  0.997  0.244  0.970  1.0
  Au  Au24  1  0.500  0.500  0.281  1.0
  Au  Au25  1  0.000  0.000  0.781  1.0
  Au  Au26  1  0.000  0.000  0.219  1.0
  Au  Au27  1  0.500  0.500  0.719  1.0
  Au  Au28  1  0.250  0.750  0.750  1.0
  Au  Au29  1  0.750  0.250  0.250  1.0
  Au  Au30  1  0.250  0.750  0.250  1.0
  Au  Au31  1  0.750  0.250  0.750  1.0
  S  S32  1  0.566  0.691  0.261  1.0
  S  S33  1  0.809  0.934  0.761  1.0
  S  S34  1  0.191  0.066  0.761  1.0
  S  S35  1  0.434  0.309  0.261  1.0
  S  S36  1  0.934  0.809  0.239  1.0
  S  S37  1  0.691  0.566  0.739  1.0
  S  S38  1  0.309  0.434  0.739  1.0
  S  S39  1  0.066  0.191  0.239  1.0
  S  S40  1  0.440  0.818  0.787  1.0
  S  S41  1  0.682  0.060  0.287  1.0
  S  S42  1  0.318  0.940  0.287  1.0
  S  S43  1  0.560  0.182  0.787  1.0
  S  S44  1  0.060  0.682  0.713  1.0
  S  S45  1  0.818  0.440  0.213  1.0
  S  S46  1  0.182  0.560  0.213  1.0
  S  S47  1  0.940  0.318  0.713  1.0
[/CIF]
.