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#$Date: 2016-07-05 09:15:24 +0300 (Tue, 05 Jul 2016) $
#$Revision: 184215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100080.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_1100080
loop_
_publ_author_name
'Anderson, L.'
'Lindquist, O.'
_publ_section_title
;
 Neutron Diffraction Refinement of Magnesium Sulfite Hexahydrate,
 MgSO~3~.(H~2~O)~6~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              584
_journal_page_last               586
_journal_paper_doi               10.1107/S0108270184004972
_journal_volume                  40
_journal_year                    1984
_chemical_formula_structural     'Mg S O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S'
_chemical_name_systematic        'Magnesium sulfate(IV) hexahydrate'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                96.28(2)
_cell_angle_beta                 96.28(2)
_cell_angle_gamma                96.28(2)
_cell_formula_units_Z            1
_cell_length_a                   5.933(2)
_cell_length_b                   5.933(2)
_cell_length_c                   5.933(2)
_cell_volume                     204.8
_refine_ls_R_factor_all          0.036
_cod_depositor_comments
;
 Correcting the sign of the 'O2' atom z coordinate after
 consulting the original publication.

 Antanas Vaitkus,
 2016-07-04
;
_cod_original_sg_symbol_H-M      'R 3 R'
_cod_database_code               1100080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
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+ 1 a 0. 0. 0. 1. 0 d
S1 S4+ 1 a 0.5021(6) 0.5021(6) 0.5021(6) 1. 0 d
O1 O2- 3 b 0.5598(3) 0.4826(3) 0.2565(3) 1. 0 d
O2 O2- 3 b -0.3165(3) -0.1254(3) 0.0765(4) 1. 2 d
O3 O2- 3 b 0.3288(3) 0.1464(3) -0.0496(3) 1. 2 d
H1 H1+ 3 b -0.4523(5) -0.0624(5) 0.0258(6) 1. 0 d
H2 H1+ 3 b -0.3632(5) -0.2635(5) 0.1408(6) 1. 0 d
H3 H1+ 3 b 0.4036(5) 0.2737(5) 0.0651(5) 1. 0 d
H4 H1+ 3 b 0.36722(5) 0.1930(5) -0.1956(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
H1+ 1.000