#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100075.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_1100075
_chemical_name_systematic
;
Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)
;
_chemical_formula_structural       'Mg S O4 (Mg (O H)2).3333 (H2 O).3333'
_chemical_formula_sum              'H1.3332 Mg1.3333 O4.9999 S'
_publ_section_title
;
The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg
(O H)~2~)~.3333~ (H~2~ O)~.3333~
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d Z'
loop_
_publ_author_name
  'Keefer, K D'
  'Hochella, M F jr.'
  'de=Jong, B H W S'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_volume                    37
_journal_year                      1981
_journal_page_first                1003
_journal_page_last                 1006
_cell_length_a                     5.242(1)
_cell_length_b                     5.242(1)
_cell_length_c                     12.995(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       357.1
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S6+    6.000
  Mg2+   2.000
  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
  S1    S6+    4 a 0. 0.75 0.125 1.  0 d
  Mg1   Mg2+   8 d 0. 0. 0.5 0.666  0 d
  O1    O2-   16 h 0. 0.5195(4) 0.1895(1) 1.  0 d
  O2    O2-    4 b 0. 0.25 0.375 1.  0 d
  H1    H1+   16 h 0. 0.42 0.41 0.3333  0 d
_refine_ls_R_factor_all            0.041