data_global
_chemical_name_mineral 'Ernstburkeite'
loop_
_publ_author_name
'Genceli Guner F E '
'Lutz M'
'Sakurai T'
'Spek A L'
'Hondoh T'
_journal_name_full 'Crystal Growth & Design'
_journal_volume 10 
_journal_year 2010
_journal_page_first 4327
_journal_page_last 4333
_publ_section_title
;
 Crystallization and characterization of magnesium methanesulfonate
 hydrate Mg(CH3SO3)2*12H2O
 Note: T = 110 K
;
_database_code_amcsd 0019772
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S2 C2 O18 H30'
_cell_length_a 9.27150
_cell_length_b 9.27150
_cell_length_c 21.1298
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1572.990
_exptl_crystal_density_diffrn      1.364
_symmetry_space_group_name_H-M 'R -3'
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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.01228 0.01228 0.01216 0.00614 0.00000 0.00000
S 0.01560 0.01560 0.01437 0.00780 0.00000 0.00000
C 0.06050 0.06050 0.01530 0.03030 0.00000 0.00000
O1 0.01517 0.02384 0.01958 0.00865 -0.00350 -0.00739
O2 0.01609 0.01804 0.03220 0.00538 -0.00179 0.00431
O3 0.01960 0.02174 0.01923 0.01106 0.00087 -0.00060