#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100081
_chemical_name_systematic          'Magnesium sulfite hexahydrate'
_chemical_formula_structural       'Mg S O3 (H2 O)6'
_chemical_formula_sum              'H12 Mg O9 S'
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate.
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_[local]_cod_cif_authors_sg_H-M  'R 3 R'
loop_
_publ_author_name
  'Bats, J W'
  'Fuess, H'
  'Elerman, Y'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_volume                    42
_journal_year                      1986
_journal_page_first                552
_journal_page_last                 557
_cell_length_a                     5.911(1)
_cell_length_b                     5.911(1)
_cell_length_c                     5.911(1)
_cell_angle_alpha                  96.25(2)
_cell_angle_beta                   96.25(2)
_cell_angle_gamma                  96.25(2)
_cell_volume                       202.6
_cell_formula_units_Z              1
_exptl_crystal_density_meas        1.74(0)
_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 -0.50281(19) -0.50281(19) -0.50281(19) 1.  0 d
  O1    O2-    3 b -0.25489(10) -0.48273(11) -0.55929(11) 1.  0 d
  O2    O2-    3 b -0.14488(10) -0.32975(10) 0.04913(10) 1.  2 d
  O3    O2-    3 b 0.1232(1) 0.31789(10) -0.07641(11) 1.  2 d
  H1    H1+    3 b -0.1911(2) -0.3680(2) 0.1976(2) 1.  0 d
  H2    H1+    3 b -0.2743(2) -0.4036(2) -0.0663(2) 1.  0 d
  H3    H1+    3 b 0.0588(2) 0.4550(2) -0.0246(3) 1.  0 d
  H4    H1+    3 b 0.2683(2) 0.3659(2) -0.1398(3) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1100081