data_Na2S2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.93
_cell_length_c   6.98
_cell_angle_alpha   83.86
_cell_angle_beta   63.62
_cell_angle_gamma   83.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2S2O7
_chemical_formula_sum   'Na4 S4 O14'
_cell_volume   295.57
_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  0.55  0.02  0.1  1.0
  Na  Na1  1  0.21  0.27  0.14  1.0
  Na  Na2  1  0.66  0.41  0.52  1.0
  Na  Na3  1  0.1  0.88  0.72  1.0
  S  S4  1  0.29  0.89  0.57  1.0
  S  S5  1  0.47  0.4  0.66  1.0
  S  S6  1  0.6  0.68  0.27  1.0
  S  S7  1  0.16  0.61  0.96  1.0
  O  O8  1  0.85  0.32  0.8  1.0
  O  O9  1  0.9  0.96  0.44  1.0
  O  O10  1  0.97  0.79  0.79  1.0
  O  O11  1  0.79  0.5  0.45  1.0
  O  O12  1  0.49  0.77  0.33  1.0
  O  O13  1  0.26  0.51  0.9  1.0
  O  O14  1  0.71  0.42  0.04  1.0
  O  O15  1  0.05  0.87  0.2  1.0
  O  O16  1  0.3  0.92  0.81  1.0
  O  O17  1  0.46  0.37  0.43  1.0
  O  O18  1  0.89  0.59  0.29  1.0
  O  O19  1  0.87  0.7  0.94  1.0
  O  O20  1  0.69  0.92  0.28  1.0
  O  O21  1  0.06  0.37  0.95  1.0

data_Na2S2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.89
_cell_length_b   6.93
_cell_length_c   6.98
_cell_angle_alpha   83.86
_cell_angle_beta   63.62
_cell_angle_gamma   83.6
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na2S2O7
_chemical_formula_sum   'Na4 S4 O14'
_cell_volume   295.57
_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  0.17  0.88  0.98  1.0
  Na  Na1  2  0.28  0.27  0.4  1.0
  S  S2  2  0.09  0.25  0.54  1.0
  S  S3  2  0.22  0.54  0.15  1.0
  O  O4  2  0.08  0.22  0.31  1.0
  O  O5  2  0.12  0.63  0.22  1.0
  O  O6  2  0.32  0.77  0.17  1.0
  O  O7  2  0.33  0.28  0.92  1.0
  O  O8  2  0.41  0.35  0.33  1.0
  O  O9  2  0.47  0.18  0.68  1.0
  O  O10  2  0.49  0.56  0.83  1.0

Na Na Na Na S S S S O O O O O O O O O O O O O O
Na Na Na Na S S S S O O O O O O O O O O O O O O 0 12 o - o 0 20 o - o 1 21 o o - 1 13 o o - 2 11 o o o 2 5 o o o 2 17 o o o 3 10 - o o 3 4 o o o 3 16 o o o 4 16 o o o 5 17 o o o 6 12 o o o 6 20 o o o 7 13 o o o 7 21 o o o 8 14 o o + 9 15 + o o 10 19 o o o 11 18 o o o 12 20 o o o 13 21 o o o 
Na2S2O7 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 2-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one O(7) atom. The Na(1)-O(1) bond length is 3.05 Å. The Na(1)-O(3) bond length is 2.18 Å. The Na(1)-O(4) bond length is 3.01 Å. The Na(1)-O(6) bond length is 2.86 Å. The Na(1)-O(7) bond length is 1.99 Å. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to one S(1), one O(1), one O(2), and one O(5) atom. The Na(2)-S(1) bond length is 1.27 Å. The Na(2)-O(1) bond length is 2.79 Å. The Na(2)-O(2) bond length is 1.01 Å. The Na(2)-O(5) bond length is 1.84 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Na(2), one O(3), and one O(5) atom. The S(1)-O(3) bond length is 1.83 Å. The S(1)-O(5) bond length is 1.73 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one O(3), one O(4), one O(7), and two equivalent O(6) atoms. The S(2)-O(3) bond length is 0.90 Å. The S(2)-O(4) bond length is 2.40 Å. The S(2)-O(7) bond length is 1.86 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) S(2)-O(6) bond length. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one O(4) atom. The O(1)-O(4) bond length is 1.69 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Na(2) and one O(6) atom. The O(2)-O(6) bond length is 1.15 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one S(1), one S(2), and one O(7) atom. The O(3)-O(7) bond length is 1.67 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one S(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(2) and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent S(2), and one O(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one S(2), and one O(3) atom.