#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014901.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_9014901
loop_
_publ_author_name
'Genceli Guner, F. E.'
'Lutz, M.'
'Sakurai, T.'
'Spek, A. L.'
'Hondoh, T.'
_publ_section_title
;
 Crystallization and characterization of magnesium methanesulfonate
 hydrate Mg(CH3SO3)2*12H2O
 Note: T = 110 K
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4327
_journal_page_last               4333
_journal_paper_doi               10.1021/cg100234e
_journal_volume                  10
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H30 Mg O18 S2'
_chemical_name_mineral           Ernstburkeite
_space_group_IT_number           148
_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_length_a                   9.27150
_cell_length_b                   9.27150
_cell_length_c                   21.1298
_cell_formula_units_Z            3
_cell_volume                     1572.990
_database_code_amcsd             0019772
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg S2 C2 O18 H30'
_cod_database_code               9014901
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.01224
S 0.66667 0.33333 0.03920 0.01519
C 0.66667 0.33333 -0.04396 0.04550
O1 0.19610 0.16209 0.05555 0.02002
O2 0.50862 0.19142 0.05909 0.02350
O3 0.20571 0.32811 0.16638 0.01987
H1 0.29200 0.17640 0.05390 0.03600
H2 0.19010 0.20590 0.08960 0.03900
H3 0.65550 0.22960 -0.05760 0.05900
H4 0.18140 0.27160 0.19960 0.03500
H5 0.14160 0.36870 0.16800 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019772
