data_1100074
_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                     9.304(3)
_cell_length_b                     14.447(3)
_cell_length_c                     6.847(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       920.3
_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 0.040(1) 0.25 0.4380(11) 1.  0 d
  S2    S2-    4 c 0.2178(10) 0.25 0.6141(12) 1.  0 d
  O1    O2-    8 d -0.0431(3) 0.1660(2) 0.4773(4) 1.  0 d
  O2    O2-    4 c 0.0914(6) 0.25 0.2348(6) 1.  0 d
  O3    O2-    8 d -0.1546(4) 0.0815(2) 0.1477(5) 1.  0 d
  O4    O2-    8 d 0.1277(4) 0.1137(2) -0.0312(4) 1.  0 d
  O5    O2-    8 d -0.0982(5) 0.0261(2) -0.2598(5) 1.  0 d
  H1    H1+    8 d 0.8794(7) 0.1111(4) 0.2693(9) 1.  0 d
  H2    H1+    8 d 0.8102(7) 0.1324(4) 0.0656(9) 1.  0 d
  H3    H1+    8 d 0.1195(7) 0.1618(4) 0.0696(9) 1.  0 d
  H4    H1+    8 d 0.1534(8) 0.1465(4) 0.8520(9) 1.  0 d
  H5    H1+    8 d 0.9201(7) 0.0778(4) 0.6506(8) 1.  0 d
  H6    H1+    8 d 0.8167(8) 0.9936(3) 0.6982(9) 1.  0 d