#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100079.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_1100079
_chemical_name_systematic          'Magnesium thiosulfate hexahydrate'
_chemical_formula_structural       'Mg S2 O3 (H2 O)6'
_chemical_formula_sum              'H12 Mg O9 S2'
_publ_section_title
;
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate
Hexahydrate, Mg S~2~ O~3~ * 6H2 O
;
loop_
_publ_author_name
  'Elerman, Y'
  'Bats, J W'
  'Fuess, H'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_volume                    39
_journal_year                      1983
_journal_page_first                515
_journal_page_last                 518
_cell_length_a                     9.324(2)
_cell_length_b                     14.461(4)
_cell_length_c                     6.862(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       925.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  S6+    6.000
  S2-   -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
  Mg1   Mg2+   4 a 0. 0. 0. 1.  0 d
  S1    S6+    4 c 0.04105(2) 0.25 0.43971(3) 1.  0 d
  S2    S2-    4 c 0.21639(2) 0.25 0.61200(3) 1.  0 d
  O1    O2-    8 d -0.04325(7) 0.16579(4) 0.47767(8) 1.  0 d
  O2    O2-    4 c 0.09132(9) 0.25 0.23491(10) 1.  0 d
  O3    O2-    8 d -0.15484(5) 0.08130(3) 0.14755(7) 1.  0 d
  O4    O2-    8 d 0.12791(6) 0.11387(3) -0.03032(7) 1.  0 d
  O5    O2-    8 d -0.09855(6) 0.02614(4) -0.25936(8) 1.  0 d
  H1    H1+    8 d 0.8770(15) 0.1047(10) 0.2512(20) 1.  0 d
  H2    H1+    8 d 0.8129(14) 0.1231(9) 0.0793(19) 1.  0 d
  H3    H1+    8 d 0.1278(17) 0.1542(12) 0.0629(24) 1.  0 d
  H4    H1+    8 d 0.1521(15) 0.1442(10) 0.8618(20) 1.  0 d
  H5    H1+    8 d 0.9166(14) 0.0680(11) 0.6646(22) 1.  0 d
  H6    H1+    8 d 0.8352(14) 0.9986(10) 0.7076(22) 1.  0 d
_cod_database_code 1100079