#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100086.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_1100086
_chemical_name_systematic          'Magnesium hydrogensulfate hydrate'
_chemical_formula_structural       'Mg (H S O4)2 (H2 O)'
_chemical_formula_sum              'H4 Mg O9 S2'
_publ_section_title
;
Ueber die Bildung und Kristallstruktur von Mg(HSO~4~)~2~ * H~2~O
;
loop_
_publ_author_name
  'Worzala, H'
  'Schneider, M'
  'Kemnitz, E'
  'Trojanov, S I'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    596
_journal_year                      1991
_journal_page_first                167
_journal_page_last                 171
_cell_length_a                     8.623(2)
_cell_length_b                     5.014(1)
_cell_length_c                     15.428(3)
_cell_angle_alpha                  90
_cell_angle_beta                   101.33(2)
_cell_angle_gamma                  90
_cell_volume                       654.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-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 e 0.6320(1) 0.2597(3) 0.1011(1) 1.  0 d
  S2    S6+    4 e 1.1129(1) -0.2548(4) 0.1106(1) 1.  0 d
  Mg1   Mg2+   4 e 0.7469(2) -0.2474(6) -0.0115(1) 1.  0 d
  O1    O2-    4 e 0.7367(5) 0.0875(9) 0.0637(3) 1.  0 d
  O2    O2-    4 e 0.6382(4) 0.5345(9) 0.0734(3) 1.  0 d
  O3    O2-    4 e 0.4712(4) 0.1571(9) 0.0900(3) 1.  0 d
  O4    O2-    4 e 0.6893(4) 0.251(1) 0.2025(2) 1.  0 d
  O5    O2-    4 e 0.9570(4) -0.3410(9) 0.0689(3) 1.  0 d
  O6    O2-    4 e 0.7641(4) 0.4321(9) -0.0933(3) 1.  0 d
  O7    O2-    4 e 0.8551(5) -0.0227(9) -0.0951(3) 1.  0 d
  O8    O2-    4 e 0.3797(5) 0.241(1) 0.2880(2) 1.  0 d
  O9    O2-    4 e 0.9968(5) -0.2791(9) -0.2584(3) 1.  0 d
  H1    H1+    4 e 0.73(1) -0.22(3) 0.275(6) 1.  0 d
  H2    H1+    4 e 0.415(7) 0.09(1) 0.272(4) 1.  0 d
  H3    H1+    4 e 0.47(1) -0.20(3) 0.187(6) 1.  0 d
  H4    H1+    4 e 0.44(1) -0.32(3) 0.269(7) 1.  0 d
_refine_ls_R_factor_all            0.04
_cod_database_code 1100086
_journal_paper_doi 10.1002/zaac.19915960122