#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100099.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_1100099
_chemical_name_systematic          'Trimagnesium bis(sulfate(VI)) dihydroxide'
_chemical_formula_structural       '(Mg (S O4))2 (Mg (O H)2)'
_chemical_formula_sum              'H2 Mg3 O10 S2'
_publ_section_title
;
Structure of magnesium hydroxide sulfate (2(Mg S O4) . (Mg (O H)2)) and
solid solution in magnesium hydroxide sulfate hydrate and caminite
;
loop_
_publ_author_name
  'Fleet, M E'
  'Knipe, S W'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_volume                    53
_journal_year                      1997
_journal_page_first                358
_journal_page_last                 363
_cell_length_a                     7.454(1)
_cell_length_b                     7.454(1)
_cell_length_c                     12.885(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       715.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 43 21 2'
_symmetry_Int_Tables_number        96
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-y,1/2+x,3/4+z'
  '1/2+y,1/2-x,1/4+z'
  'y,x,-z'
  '-y,-x,1/2-z'
  '1/2-x,1/2+y,3/4-z'
  '1/2+x,1/2-y,1/4-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 0.1239(4) 0.1239(4) 0.5 1.  0 d
  Mg2   Mg2+   8 b 0.1007(2) 0.3555(2) 0.25618(6) 1.  0 d
  S1    S6+    8 b 0.2506(1) 0.99719(9) 0.12740(5) 1.  0 d
  O1    O2-    8 b 0.1416(6) 0.1099(6) 0.1943(1) 1.  0 d
  O2    O2-    8 b 0.3696(6) 0.8796(6) 0.1897(1) 1.  0 d
  O3    O2-    8 b 0.2417(3) 0.4884(3) 0.1378(1) 1.  1 d
  O4    O2-    8 b 0.1351(6) 0.8737(6) 0.0669(1) 1.  0 d
  O5    O2-    8 b 0.3555(6) 0.1109(7) 0.0586(1) 1.  0 d
  H1    H1+    8 b -1. -1. -1. 1.  0 dum
_cod_database_code 1100099