#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100072.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
loop_
_publ_author_name
'Nardelli, M'
'Fava, G'
'Giraldi, G'
_publ_section_title
;
The Crystal Structure of Magnesium Thiosulphate Hexahydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              227
_journal_page_last               231
_journal_paper_doi               10.1107/S0365110X62000560
_journal_volume                  15
_journal_year                    1962
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32(1)
_cell_length_b                   14.36(4)
_cell_length_c                   6.87(1)
_cell_volume                     919.4
_exptl_crystal_density_meas      1.82
_refine_ls_R_factor_all          0.116
_cod_database_code               1100072
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
