#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100088.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_1100088
_chemical_name_systematic          'Magnesium sulfate hydrate'
_chemical_name_mineral             'Kieserite'
_chemical_formula_structural       'Mg (S O4) (H2 O)'
_chemical_formula_sum              'H2 Mg O5 S'
_publ_section_title
;
Das Kristallgitter des Kieserits Mg S O4 H2 O
;
loop_
_publ_author_name
  'Leonhardt, J'
  'Weiss, R'
_journal_name_full                 'Naturwissenschaften'
_journal_volume                    44
_journal_year                      1957
_journal_page_first                338
_journal_page_last                 339
_cell_length_a                     6.886
_cell_length_b                     7.61
_cell_length_c                     7.63
_cell_angle_alpha                  90
_cell_angle_beta                   117.72
_cell_angle_gamma                  90
_cell_volume                       353.9
_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. 0.158 0.25 1.  0 d
  O1    O2-    4 e 0. 0.64 0.25 1.  2 d
  O2    O2-    8 f 0.113 0.273 0.167 1.  0 d
  O3    O2-    8 f 0.167 0.043 0.413 1.  0 d
  H1    H1+    8 f -1. -1. -1. 1.  0 dum
_cod_database_code 1100088