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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100094.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_1100094
_chemical_name_systematic          'Magnesium sulfate hydrate'
_chemical_name_mineral             'Kieserite'
loop_
_publ_author_name
  'Hawthorne, F C'
  'Groat, L A'
  'Raudsepp, M'
  'Ercit, T S'
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_volume                    157
_journal_year                      1987
_journal_page_first                121
_journal_page_last                 132
_cell_length_a                     6.891(2)
_cell_length_b                     7.624(2)
_cell_length_c                     7.645(2)
_cell_angle_alpha                  90
_cell_angle_beta                   117.70(2)
_cell_angle_gamma                  90
_cell_volume                       355.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.57
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-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 b 0. 0.5 0. 1.  0 d
  S1    S6+    4 e 0. 0.15490(8) 0.25 1.  0 d
  O1    O2-    8 f 0.1761(2) 0.0447(2) 0.3943(2) 1.  0 d
  O2    O2-    8 f 0.0916(2) 0.2676(2) 0.1491(2) 1.  0 d
  O3    O2-    4 e 0. 0.6353(3) 0.25 1.  2 d
  H1    H1+    8 f 0.120(3) 0.693(3) 0.296(3) 1.  0 d