#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100072.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_1100072
_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
;
The Crystal Structure of Magnesium Thiosulphate Hexahydrate
;
loop_
_publ_author_name
  'Nardelli, M'
  'Fava, G'
  'Giraldi, G'
_journal_name_full                 'Acta Crystallographica (1,1948-23,1967)'
_journal_volume                    15
_journal_year                      1962
_journal_page_first                227
_journal_page_last                 231
_cell_length_a                     9.32(1)
_cell_length_b                     14.36(4)
_cell_length_c                     6.87(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       919.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.82
_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 0.0417 0.25 0.439 1.  0 d
  S2    S2-    4 c 0.2148 0.25 0.616 1.  0 d
  O1    O2-    8 d -0.0427 0.1649 0.4823 1.  0 d
  O2    O2-    4 c 0.0922 0.25 0.2348 1.  0 d
  O3    O2-    8 d -0.1546 0.0821 0.1462 1.  2 d
  O4    O2-    8 d 0.1269 0.1172 -0.0304 1.  2 d
  O5    O2-    8 d -0.098 0.0275 -0.2638 1.  2 d
  H1    H1+    8 d -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.116