data_global _chemical_name_mineral 'Epsomite' loop_ _publ_author_name 'Ferraris G' 'Jones D W' 'Yerkess J' _journal_name_full 'Journal of the Chemical Society, Dalton Transactions, Inorganic Chemistry' _journal_volume 1973 _journal_year 1973 _journal_page_first 816 _journal_page_last 821 _publ_section_title ; Refinement of the crystal structure of magnesium sulphate heptahydrate (epsomite) by neutron diffraction ; _database_code_amcsd 0021006 _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 0.42260 0.10600 0.03920 S 0.72590 0.18350 0.49090 O1 0.68570 0.07470 0.42660 O2 0.84980 0.18690 0.48350 O3 0.68840 0.20630 0.69080 O4 0.68070 0.27220 0.36170 O5 0.26510 0.17430 0.00260 O6 0.47240 0.24780 0.19900 O7 0.46960 0.17750 -0.22140 O8 0.58280 0.04620 0.07870 O9 0.37600 -0.03870 -0.11180 O10 0.36210 0.03420 0.29290 O11 0.49080 0.43750 0.93830 H1 0.23460 0.22150 0.10580 H2 0.23770 0.19900 -0.12220 H3 0.42160 0.27190 0.30440 H4 0.54780 0.25180 0.25960 H5 0.42360 0.22220 -0.30620 H6 0.54790 0.18420 -0.25690 H7 0.62710 0.05740 0.19340 H8 0.61390 -0.01760 0.01700 H9 0.36680 -0.10650 -0.03570 H10 0.42170 -0.05410 -0.22390 H11 0.28400 0.02620 0.32070 H12 0.40670 0.00010 0.39260 H13 0.42520 0.48340 0.95620 H14 0.47460 0.36810 0.00140 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 0.01114 0.01671 0.01722 0.00266 -0.00076 0.00126 S 0.01051 0.02330 0.01114 0.00316 -0.00126 -0.00240 O1 0.05129 0.01975 0.03875 -0.01051 -0.00531 -0.00050 O2 0.01393 0.03989 0.02938 0.00228 0.00012 0.00228 O3 0.02761 0.05192 0.02558 -0.00835 0.00202 -0.00785 O4 0.02115 0.02900 0.03280 0.00038 -0.00607 0.00620 O5 0.02178 0.03634 0.02824 0.01076 -0.00076 -0.00316 O6 0.01608 0.02533 0.02419 -0.00354 0.00114 -0.00671 O7 0.01874 0.03558 0.02393 -0.00202 0.00443 0.00633 O8 0.02431 0.03926 0.03533 0.01697 -0.01190 -0.01152 O9 0.02799 0.01937 0.02457 -0.00531 -0.00190 -0.00304 O10 0.02457 0.03141 0.02976 0.00012 0.00531 0.00633 O11 0.03786 0.02583 0.03229 -0.00025 0.00139 0.00531 H1 0.02748 0.05053 0.03077 0.00975 0.00367 -0.00709 H2 0.02900 0.05294 0.02596 0.01101 -0.00468 0.00228 H3 0.02634 0.04128 0.04154 0.00139 0.00949 -0.01367 H4 0.02115 0.03533 0.03951 -0.00164 -0.00506 -0.00949 H5 0.02647 0.04090 0.04128 -0.00354 -0.00228 0.01152 H6 0.01988 0.03850 0.02799 -0.00101 0.00443 -0.00190 H7 0.03482 0.04521 0.03748 0.00342 -0.00848 -0.00329 H8 0.06775 0.08105 0.05851 0.05104 -0.01545 -0.03280 H9 0.04166 0.02545 0.05382 0.00266 -0.00569 0.00455 H10 0.04420 0.04280 0.04470 0.00114 0.00506 -0.00519 H11 0.03292 0.05332 0.04787 -0.01418 0.01063 0.01253 H12 0.05800 0.04432 0.02761 0.00329 -0.00266 0.01089 H13 0.04521 0.04610 0.04483 0.00531 -0.00050 0.00291 H14 0.05230 0.03546 0.07396 -0.00861 0.02634 0.00088