#------------------------------------------------------------------------------
#$Date: 2016-09-13 14:04:05 +0200 (mar 13 de sep de 2016) $
#$Revision: 186542 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100081.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_1100081
loop_
_publ_author_name
'Bats, J W'
'Fuess, H'
'Elerman, Y'
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate.
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              552
_journal_page_last               557
_journal_volume                  42
_journal_year                    1986
_chemical_formula_structural     'Mg S O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S'
_chemical_name_systematic        'Magnesium sulfite 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                96.25(2)
_cell_angle_beta                 96.25(2)
_cell_angle_gamma                96.25(2)
_cell_formula_units_Z            1
_cell_length_a                   5.911(1)
_cell_length_b                   5.911(1)
_cell_length_c                   5.911(1)
_cell_volume                     202.6
_exptl_crystal_density_meas      1.74(0)
_refine_ls_R_factor_all          0.038
_cod_original_sg_symbol_H-M      'R 3 R'
_cod_database_code               1100081
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 -0.50281(19) -0.50281(19) -0.50281(19) 1. 0 d
O1 O2- 3 b -0.25489(10) -0.48273(11) -0.55929(11) 1. 0 d
O2 O2- 3 b -0.14488(10) -0.32975(10) 0.04913(10) 1. 0 d
O3 O2- 3 b 0.1232(1) 0.31789(10) -0.07641(11) 1. 0 d
H1 H1+ 3 b -0.1911(2) -0.3680(2) 0.1976(2) 1. 0 d
H2 H1+ 3 b -0.2743(2) -0.4036(2) -0.0663(2) 1. 0 d
H3 H1+ 3 b 0.0588(2) 0.4550(2) -0.0246(3) 1. 0 d
H4 H1+ 3 b 0.2683(2) 0.3659(2) -0.1398(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
H1+ 1.000
