#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100084.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_1100084
_chemical_name_systematic          'Magnesium bis(hydrogensulfate)'
_chemical_formula_structural       'Mg (H S O4)2'
_chemical_formula_sum              'H2 Mg O8 S2'
_publ_section_title                'Crystal structure of Mg (H S O~4~)~2~'
loop_
_publ_author_name
  'Simonov, M A'
  'Troyanov, S I'
  'Kemnitz, E'
  'Haas, D'
  'Kammler, M'
_journal_name_full                 'Kristallografiya'
_journal_volume                    31
_journal_year                      1986
_journal_page_first                1220
_journal_page_last                 1221
_cell_length_a                     7.299(6)
_cell_length_b                     8.273(8)
_cell_length_c                     4.940(3)
_cell_angle_alpha                  90
_cell_angle_beta                   99.90(6)
_cell_angle_gamma                  90
_cell_volume                       293.9
_cell_formula_units_Z              2
_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
  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+   2 a 0. 0. 0. 1.  0 d
  S1    S6+    4 e 0.23456(3) 0.17272(3) 0.56458(5) 1.  0 d
  O1    O2-    4 e 0.2045(1) 0.8401(1) 0.9251(2) 1.  0 d
  O2    O2-    4 e 0.0809(1) 0.1509(1) 0.7114(2) 1.  0 d
  O3    O2-    4 e 0.0934(1) 0.5808(1) 0.7787(2) 1.  0 d
  O4    O2-    4 e 0.1974(1) 0.1098(1) 0.2885(2) 1.  0 d
  H1    H1+    4 e 0.110(3) 0.500(2) 0.753(3) 1.  0 d
_refine_ls_R_factor_all            0.03