data_Na2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   78.13
_cell_angle_beta   78.13
_cell_angle_gamma   78.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2S3
_chemical_formula_sum   'Na4 S6'
_cell_volume   203.92
_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  0.0  0.0  0.75  1.0
  Na  Na1  1  0.0  0.0  0.42  1.0
  Na  Na2  1  0.0  0.0  0.93  1.0
  Na  Na3  1  0.0  0.0  0.6  1.0
  S  S4  1  0.1  0.46  0.15  1.0
  S  S5  1  0.32  0.72  0.15  1.0
  S  S6  1  0.58  0.82  0.15  1.0
  S  S7  1  0.42  0.18  0.2  1.0
  S  S8  1  0.68  0.28  0.2  1.0
  S  S9  1  0.9  0.54  0.2  1.0

data_Na2S3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   78.13
_cell_angle_beta   78.13
_cell_angle_gamma   78.13
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na2S3
_chemical_formula_sum   'Na4 S6'
_cell_volume   203.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.0  0.08  1.0
  Na  Na1  2  0.0  0.0  0.25  1.0
  S  S2  2  0.18  0.42  0.53  1.0
  S  S3  2  0.28  0.68  0.53  1.0
  S  S4  2  0.46  0.1  0.47  1.0

Na Na Na Na S S S S S S
Na2S3 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to one Na(1), one Na(2), and one S(3) atom. The Na(1)-Na(1) bond length is 0.94 Å. The Na(1)-Na(2) bond length is 1.04 Å. The Na(1)-S(3) bond length is 3.26 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one Na(1), one S(1), one S(3), and two equivalent S(2) atoms. The Na(2)-S(1) bond length is 3.03 Å. The Na(2)-S(3) bond length is 2.89 Å. There is one shorter (2.64 Å) and one longer (2.78 Å) Na(2)-S(2) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Na(2), one S(1), one S(2), and one S(3) atom. The S(1)-S(1) bond length is 1.19 Å. The S(1)-S(2) bond length is 2.22 Å. The S(1)-S(3) bond length is 2.30 Å. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Na(2), one S(1), and one S(3) atom. The S(2)-S(3) bond length is 1.81 Å. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one S(1), one S(2), and one S(3) atom. The S(3)-S(3) bond length is 2.29 Å.