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#$Date: 2016-09-18 22:09:47 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100103.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_1100103
loop_
_publ_author_name
'Flack, H'
_publ_section_title
;
Etude de la structure cristalline du sulfite de magnesium hexahydrate,
Mg S O3 (H2 O)6
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              656
_journal_page_last               658
_journal_paper_doi               10.1107/S0567740873003110
_journal_volume                  29
_journal_year                    1973
_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  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.830(1)
_cell_length_b                   8.830(1)
_cell_length_c                   9.075(1)
_cell_volume                     612.8
_exptl_crystal_density_meas      1.73
_refine_ls_R_factor_all          0.059
_cod_original_sg_symbol_H-M      'R 3 H'
_cod_database_code               1100103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+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+ 3 a 0. 0. 0. 1. 0 d
S1 S4+ 3 a 0. 0. 0.5001(6) 1. 0 d
O1 O2- 9 b 0.1271(5) 0.1775(5) 0.4303(6) 1. 0 d
O2 O2- 9 b -0.1951(6) -0.1975(6) -0.1249(5) 1. 2 d
O3 O2- 9 b 0.1845(4) 0.1931(4) 0.1392(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000