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#$Date: 2016-01-25 01:46:35 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100102.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_1100102
loop_
_publ_author_name
'Buchmeier, W.'
'Engelen, B.'
'M\"uller, H.'
_publ_section_title
;
 Kristallstruktur von MgSO~3~ * H~2~O
;
_journal_issue                   2
_journal_name_full               'Zeitschrift f\"ur Naturforschung B'
_journal_page_first              131
_journal_page_last               134
_journal_paper_doi               10.1515/znb-1998-0201
_journal_volume                  53
_journal_year                    1998
_chemical_formula_structural     'Mg (S O3) (H2 O)'
_chemical_formula_sum            'H2 Mg O4 S'
_chemical_name_systematic        'Magnesium sulfate(IV) hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.699(1)
_cell_length_b                   12.751(3)
_cell_length_c                   5.618(1)
_cell_volume                     336.6
_database_code_amcsd             0018266
_cod_database_code               1100102
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+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
S1 S4+ 4 e 0.4243(2) 0.38783(9) 0.6777(2) 1. 0 d
Mg1 Mg2+ 4 e 0.3476(3) 0.26920(13) 0.1767(3) 1. 0 d
O1 O2- 4 e 0.5594(6) 0.3262(3) 0.4700(6) 1. 0 d
O2 O2- 4 e 0.0600(6) 0.1735(3) 0.3865(6) 1. 0 d
O3 O2- 4 e 0.6163(7) 0.1408(3) 0.1759(6) 1. 0 d
O4 O2- 4 e 0.0644(7) 0.3956(3) 0.1731(6) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
S4+ 4.000
Mg2+ 2.000
O2- -2.000
H1+ 1.000