#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100083.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_1100083
_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.
;
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_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 -0.50312(2) -0.50312(2) -0.50312(2) 1.  0 d
  O1    O2-    3 b -0.25463(5) -0.48277(4) -0.55934(4) 1.  0 d
  O2    O2-    3 b -0.14468(5) -0.32982(4) 0.04906(4) 1.  0 d
  O3    O2-    3 b 0.12283(4) 0.31762(5) -0.07655(5) 1.  0 d
  H1    H1+    3 b -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.017