data_1100080
_chemical_name_systematic          'Magnesium sulfate(IV) hexahydrate'
_chemical_formula_structural       'Mg S O3 (H2 O)6'
_chemical_formula_sum              'H12 Mg O9 S'
_publ_section_title
;
Neutron Diffraction Refinement of Magnesium Sulfite Hexahydrate, Mg Te,
Mg S O~3~ (H~2~ O)~6~
;
loop_
_publ_author_name
  'Anderson, L'
  'Lindquist, O'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_volume                    40
_journal_year                      1984
_journal_page_first                584
_journal_page_last                 586
_cell_length_a                     5.933(2)
_cell_length_b                     5.933(2)
_cell_length_c                     5.933(2)
_cell_angle_alpha                  96.28(2)
_cell_angle_beta                   96.28(2)
_cell_angle_gamma                  96.28(2)
_cell_volume                       204.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'R 3 R'
_symmetry_Int_Tables_number        146
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S4+    4.000
  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+   1 a 0. 0. 0. 1.  0 d
  S1    S4+    1 a 0.5021(6) 0.5021(6) 0.5021(6) 1.  0 d
  O1    O2-    3 b 0.5598(3) 0.4826(3) 0.2565(3) 1.  0 d
  O2    O2-    3 b -0.3165(3) -0.1254(3) -0.0765(4) 1.  2 d
  O3    O2-    3 b 0.3288(3) 0.1464(3) -0.0496(3) 1.  2 d
  H1    H1+    3 b -0.4523(5) -0.0624(5) 0.0258(6) 1.  0 d
  H2    H1+    3 b -0.3632(5) -0.2635(5) 0.1408(6) 1.  0 d
  H3    H1+    3 b 0.4036(5) 0.2737(5) 0.0651(5) 1.  0 d
  H4    H1+    3 b 0.36722(5) 0.1930(5) -0.1956(5) 1.  0 d
_refine_ls_R_factor_all            0.036