#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100077.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_1100077
_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
;
Refinement of the structure of magnesium thiosulphate hexahydrate, Mg
S~2~ O~3~ (H~2~ O)~6~
;
loop_
_publ_author_name
  'Baggio, S'
  'Amzel, L M'
  'Becka, L N'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_volume                    25
_journal_year                      1969
_journal_page_first                2650
_journal_page_last                 2653
_cell_length_a                     9.397(10)
_cell_length_b                     14.455(15)
_cell_length_c                     6.864(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       932.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.73
_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
  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    S2+    4 c 0.0411(2) 0.25 0.4406(2) 1.  0 d
  S2    S2+    4 c 0.2149(2) 0.25 0.6118(2) 1.  0 d
  O1    O2-    8 d -0.0421(5) 0.1662(3) 0.4778(5) 1.  0 d
  O2    O2-    4 c 0.0904(7) 0.25 0.2372(7) 1.  0 d
  O3    O2-    8 d -0.1545(3) 0.0807(2) 0.1469(4) 1.  0 d
  O4    O2-    8 d 0.1270(4) 0.1141(2) -0.0295(5) 1.  0 d
  O5    O2-    8 d -0.0982(4) 0.0270(2) -0.2592(5) 1.  0 d
  H1    H1+    8 d 0.877(15) 0.099(9) 0.232(21) 1.  0 d
  H2    H1+    8 d 0.814(14) 0.122(9) 0.080(21) 1.  0 d
  H3    H1+    8 d 0.127(14) 0.150(9) 0.062(20) 1.  0 d
  H4    H1+    8 d 0.142(15) 0.142(10) 0.874(21) 1.  0 d
  H5    H1+    8 d 0.898(15) 0.074(9) 0.655(20) 1.  0 d
  H6    H1+    8 d 0.825(15) 0.985(9) 0.708(20) 1.  0 d
_cod_database_code 1100077