#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100095.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_1100095
_chemical_name_systematic          'Hexamagnesium dihydrogensulfate hydroxide'
_chemical_formula_structural       'Mg6 (S O2) (O H)14'
_chemical_formula_sum              'H14 Mg6 O16 S'
_publ_section_title
;
Structure of Mg6 S O2 (O H)14 determined by micro single-crystal X-ray
diffraction
;
loop_
_publ_author_name
  'Hamada, E'
  'Ishizawa, N'
  'Marumo, F'
  'Ohsumi, K'
  'Shimizugawa, Y'
  'Reizen, K'
  'Matsunami, T'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_volume                    52
_journal_year                      1996
_journal_page_first                266
_journal_page_last                 269
_cell_length_a                     15.895(1)
_cell_length_b                     3.105(1)
_cell_length_c                     13.367(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       659.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.3
_symmetry_space_group_name_H-M     'C c m m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  'x,y,1/2-z'
  '-x,y,1/2+z'
  '-x,-y,-z'
  'x,-y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S6+    6.000
  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
  Mg2   Mg2+   8 f 0.3748(5) 0. 0.1322(6) 1.  0 d
  S1    S6+    4 c 0.1929(12) 0. 0.25 0.5  0 d
  O1    O2-    4 c 0.3887(13) 0.5 0.25 1.  1 d
  O2    O2-    8 g 0.1404(16) 0.370(16) 0.25 0.5  0 d
  O3    O2-    8 f 0.0028(10) 0.5 0.1066(10) 1.  1 d
  O4    O2-    8 f 0.1290(9) 0. -0.034(1) 1.  1 d
  O5    O2-    8 f 0.2441(10) 0. 0.1511(11) 1.  1 d
  H1    H1+   16 h -1. -1. -1. 1.75  0 dum
_refine_ls_R_factor_all            0.073
_cod_database_code 1100095