data_global
_chemical_name_mineral 'Hexahydrite'
loop_
_publ_author_name
'Zalkin A'
'Ruben H'
'Templeton D H'
_journal_name_full 'Acta Crystallographica'
_journal_volume 17 
_journal_year 1964
_journal_page_first 235
_journal_page_last 240
_publ_section_title
;
 The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate
;
_database_code_amcsd 0009280
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S O10 H12'
_cell_length_a 10.110
_cell_length_b 7.212
_cell_length_c 24.41
_cell_angle_alpha 90
_cell_angle_beta 98.30
_cell_angle_gamma 90
_cell_volume 1761.172
_exptl_crystal_density_diffrn      1.723
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1   0.00000   0.00000   0.00000 ?
Mg2   0.00000   0.94250   0.25000 ?
S   0.86590   0.44900   0.12410 ?
O1   0.77470   0.59860   0.13610 ?
O2   0.98340   0.44420   0.16650 ?
O3   0.90690   0.48540   0.06920 ?
O4   0.79610   0.26880   0.12110 ?
O5   0.58520   0.71250   0.04830 ?
O6   0.53930   0.31620   0.06400 ?
O7   0.31260   0.54640   0.02310 ?
O8   0.88870   0.14860   0.28200 ?
O9   0.88840   0.74050   0.28110 ?
O10   0.85980   0.94350   0.17990 ?
H1   0.64300   0.69800   0.07600   0.02406
H2   0.53900   0.80600   0.04500   0.06586
H3   0.49500   0.23200   0.06000   0.02406
H4   0.61400   0.34000   0.09300   0.07219
H5   0.30400   0.65000   0.05500   0.07092
H6   0.27100   0.54400   0.01400   0.02406
H7   0.84000   0.09200   0.31200   0.05446
H8   0.93700   0.23500   0.29600   0.01646
H9   0.94000   0.65100   0.29100   0.07472
H10   0.82000   0.73300   0.27500   0.03926
H11   0.84900   0.83100   0.16400   0.03293
H12   0.84700   0.03300   0.16400   0.02533
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
Mg1 0.02282 0.02266 0.02571 0.00073 -0.00122 -0.00265
Mg2 0.02332 0.01897 0.02305 0.00000 0.00245 0.00000
S 0.02332 0.01897 0.02897 0.00000 -0.00122 -0.00088
O1 0.03245 0.02714 0.03665 0.00841 0.00490 -0.00088
O2 0.04005 0.02819 0.05202 0.00366 -0.02081 -0.00441
O3 0.04107 0.03162 0.03902 0.00000 0.01224 -0.00088
O4 0.03448 0.02240 0.04552 -0.00694 -0.00490 0.00530
O5 0.03397 0.03399 0.04020 0.00621 -0.00612 -0.01059
O6 0.04411 0.04611 0.05616 -0.01864 -0.01836 0.02295
O7 0.02738 0.05692 0.04936 0.00256 0.00367 -0.01853
O8 0.03397 0.02477 0.03724 -0.00073 0.00735 -0.00618
O9 0.03093 0.02978 0.04729 -0.00183 0.00612 0.01059
O10 0.05222 0.02714 0.03163 -0.00292 -0.00979 0.00177