#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100085.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_1100085
_chemical_name_systematic
;
Magnesium bis(hydrogensulfate) bis(sulfuric acid)
;
_chemical_formula_structural       'Mg (H S O4)2 (H2 S O4)2'
_chemical_formula_sum              'H6 Mg O16 S4'
_publ_section_title
;
Crystal structure of acid magnesium sulphate
Mg:SO~3~(OH):~2~:SO~2~(OH)~2~:~2~
;
loop_
_publ_author_name
  'Troyanov, S I'
  'Merinov, B V'
  'Verin, I P'
  'Kemnitz, E'
  'Hass, D'
_journal_name_full                 'Kristallografiya'
_journal_volume                    35
_journal_year                      1990
_journal_page_first                852
_journal_page_last                 855
_cell_length_a                     5.091(4)
_cell_length_b                     15.329(6)
_cell_length_c                     7.882(6)
_cell_angle_alpha                  90
_cell_angle_beta                   104.19(6)
_cell_angle_gamma                  90
_cell_volume                       596.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '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 0.4219(3) 0.0845(1) 0.7652(2) 1.  0 d
  S2    S6+    4 e 0.1242(3) 0.8340(1) 0.7496(2) 1.  0 d
  O1    O2-    4 e 0.3841(8) 0.3220(3) 0.2244(6) 1.  0 d
  O2    O2-    4 e 0.2940(9) 0.4574(3) 0.0877(6) 1.  0 d
  O3    O2-    4 e 0.2961(7) 0.9396(3) 0.1900(6) 1.  0 d
  O4    O2-    4 e 0.7176(7) 0.9422(3) 0.1048(6) 1.  0 d
  O5    O2-    4 e 0.0224(8) 0.1082(2) 0.1641(6) 1.  0 d
  O6    O2-    4 e 0.2780(8) 0.6277(3) 0.1397(6) 1.  0 d
  O7    O2-    4 e 0.9316(8) 0.7304(3) 0.1338(6) 1.  0 d
  O8    O2-    4 e 0.6969(9) 0.2196(3) 0.1049(6) 1.  0 d
  H1    H1+    4 e 0.598(11) 0.264(4) 0.120(8) 1.  0 d
  H2    H1+    4 e 0.846(9) 0.760(3) 0.177(7) 1.  0 d
  H3    H1+    4 e 0.286(10) 0.506(3) 0.068(7) 1.  0 d
_refine_ls_R_factor_all            0.061