#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100093.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_1100093
_chemical_name_systematic          'Magnesium sulfate hydrate'
_chemical_name_mineral             'Kieserite'
loop_
_publ_author_name                  'Coing-Boyat, J'
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_volume                    1971
_journal_year                      1971
_journal_page_first                3863
_journal_page_last                 3865
_cell_length_a                     6.891
_cell_length_b                     7.624
_cell_length_c                     7.549
_cell_angle_alpha                  90
_cell_angle_beta                   116.25
_cell_angle_gamma                  90
_cell_volume                       355.7
_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 c 0.25 0.25 0. 1.  0 d
  S1    S6+    4 e 0. 0.0952(5) 0.25 1.  0 d
  O1    O2-    4 e 0. 0.6134(7) 0.25 1.  2 d
  O2    O2-    8 f 0.0313(9) 0.2055(5) 0.1058(6) 1.  0 d
  O3    O2-    8 f 0.1910(9) -0.0167(5) 0.3515(6) 1.  0 d
  H1    H1+    8 f 0.077(4) 0.542(4) 0.202(3) 1.  0 d
_refine_ls_R_factor_all            0.058
_cod_database_code 1100093