data_global
_chemical_name_mineral 'Epsomite'
loop_
_publ_author_name
'Baur W H'
_journal_name_full 'Acta Crystallographica'
_journal_volume 17 
_journal_year 1964
_journal_page_first 1361
_journal_page_last 1369
_publ_section_title
;
 On the crystal chemistry of salt hydrates. IV. The refinement of the crystal
 structure of MgSO4*7H2O (epsomite)
 Note: Mg z-coordinate altered in order to reproduce Mg-O bond lengths
;
_database_code_amcsd 0009290
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S O11 H14'
_cell_length_a 11.868
_cell_length_b 11.996
_cell_length_c 6.857
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 976.221
_exptl_crystal_density_diffrn      1.677
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg   0.42290   0.10630   0.04030
S   0.72660   0.18390   0.49050
O1   0.68530   0.07500   0.42790
O2   0.85060   0.18680   0.48210
O3   0.68840   0.20630   0.69040
O4   0.68080   0.27160   0.36050
Ow1   0.26550   0.17460   0.00380
Ow2   0.47160   0.24780   0.19920
Ow3   0.46910   0.17580   0.77960
Ow4   0.58280   0.04630   0.07730
Ow5   0.37610   0.96200   0.88890
Ow6   0.36220   0.03420   0.29070
Ow7   0.49160   0.43770   0.93840
H1   0.24400   0.22900   0.10500
H2   0.23400   0.20600   0.88800
H3   0.43500   0.27000   0.33000
H4   0.53300   0.24600   0.26800
H5   0.41900   0.23400   0.66400
H6   0.54900   0.18800   0.75500
H7   0.63200   0.05500   0.21200
H8   0.60000   0.98300   0.02500
H9   0.35600   0.90600   0.96100
H10   0.42800   0.94600   0.76800
H11   0.28100   0.03300   0.32000
H12   0.38500   0.00800   0.41400
H13   0.43100   0.49200   0.97500
H14   0.46500   0.37000   0.00800
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 0.01213 0.01531 0.01096 0.00144 -0.00082 0.00042
S 0.01213 0.01604 0.01096 -0.00216 -0.00124 -0.00042
O1 0.04852 0.01895 0.03216 -0.01442 -0.00948 0.00000
O2 0.01284 0.04155 0.02501 0.00288 0.00124 0.00458
O3 0.02069 0.04593 0.01667 -0.01370 0.00536 -0.00667
O4 0.02283 0.02260 0.02763 0.00216 -0.00289 0.00750
Ow1 0.01784 0.03718 0.02096 0.01154 -0.00082 -0.00292
Ow2 0.01427 0.02479 0.01858 -0.00216 0.00124 -0.00667
Ow3 0.01998 0.03426 0.02025 -0.00072 0.00289 0.01042
Ow4 0.02283 0.03645 0.02644 0.01947 -0.00948 -0.01042
Ow5 0.02783 0.02114 0.01834 -0.00361 -0.00165 -0.00417
Ow6 0.02426 0.03426 0.01953 -0.00216 0.00412 0.01042
Ow7 0.03925 0.02552 0.02906 0.00288 0.00660 0.00292