data_1100073
_chemical_name_systematic          'Magnesium thiosulfate hexahydrate'
_chemical_formula_structural       'Mg S2 O3 (H2 O)6'
_chemical_formula_sum              'H12 Mg O9 S2'
_publ_section_title
;
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~
(H~2~ O)~6~. A Neutron Diffraction Study
;
loop_
_publ_author_name
  'Elerman, Y'
  'Fuess, H'
  'Joswig, W'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_volume                    38
_journal_year                      1982
_journal_page_first                1799
_journal_page_last                 1801
_cell_length_a                     9.405(4)
_cell_length_b                     14.449(4)
_cell_length_c                     6.866(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       933.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S6+    6.000
  S2-   -2.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mg1   Mg2+   4 a 0. 0. 0. 1.  0 d
  S1    S6+    4 c 0.0424(10) 0.25 0.4400(15) 1.  0 d
  S2    S2-    4 c 0.2174(12) 0.25 0.6082(14) 1.  0 d
  O1    O2-    8 d -0.0416(4) 0.1662(3) 0.4776(6) 1.  0 d
  O2    O2-    4 c 0.0908(7) 0.25 0.2384(8) 1.  0 d
  O3    O2-    8 d -0.1535(4) 0.0816(3) 0.1488(5) 1.  0 d
  O4    O2-    8 d 0.1263(4) 0.1148(3) -0.0309(5) 1.  0 d
  O5    O2-    8 d -0.0975(5) 0.0272(3) -0.2612(6) 1.  0 d
  H1    H1+    8 d 0.8797(7) 0.1088(5) 0.2650(14) 1.  0 d
  H2    H1+    8 d 0.8096(7) 0.1315(5) 0.0679(13) 1.  0 d
  H3    H1+    8 d 0.1200(8) 0.1618(6) 0.0671(12) 1.  0 d
  H4    H1+    8 d 0.1533(8) 0.1453(6) 0.8566(13) 1.  0 d
  H5    H1+    8 d 0.9214(8) 0.0771(7) 0.6542(13) 1.  0 d
  H6    H1+    8 d 0.8206(9) 0.9938(6) 0.6948(12) 1.  0 d