#------------------------------------------------------------------------------
#$Date: 2016-11-14 04:23:27 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014316.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014316
loop_
_publ_author_name
'Bats, J. W.'
'Fuess, H.'
'Elerman, Y.'
_publ_section_title
;
 Deformation density in magnesium sulfite hexahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              552
_journal_page_last               557
_journal_paper_doi               10.1107/S0108768186097719
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'Mg O9 S'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                96.25
_cell_angle_beta                 96.25
_cell_angle_gamma                96.25
_cell_length_a                   5.911
_cell_length_b                   5.911
_cell_length_c                   5.911
_cell_volume                     202.553
_database_code_amcsd             0018258
_exptl_crystal_density_diffrn    1.643
_cod_duplicate_entry             1100083
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Mg S O9'
_cod_database_code               9014316
_amcsd_formula_title             'H12 Mg O9 S'
loop_
_space_group_symop_operation_xyz
x,y,z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Mg1 0.00000 0.00000 0.00000 0
S1 -0.50312 -0.50312 -0.50312 0
O1 -0.25463 -0.48277 -0.55934 0
O2 -0.14468 -0.32982 0.04906 2
O3 0.12283 0.31762 -0.07655 2