data_global _chemical_name_mineral 'Epsomite' loop_ _publ_author_name 'Fortes A D' 'Wood I G' 'Alfredsson M' 'Vocadlo L' 'Knight K S' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 449 _journal_page_last 462 _publ_section_title ; The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron diffraction and ab initio calculation Sample: T = 2 K ; _database_code_amcsd 0007157 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg S O11 D14' _cell_length_a 11.897133 _cell_length_b 11.90851 _cell_length_c 6.78729 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 961.604 _exptl_crystal_density_diffrn 1.800 _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 _atom_site_U_iso_or_equiv Mg 0.41931 0.10562 0.03930 0.00530 S 0.72310 0.18174 0.49780 0.00170 O1s 0.67859 0.07070 0.43100 0.00240 O2s 0.84651 0.17922 0.47820 0.00500 O3s 0.68582 0.20434 0.69750 0.00150 O4s 0.67809 0.27187 0.36460 0.00450 O1w 0.26201 0.17315 0.00040 0.01150 O2w 0.46935 0.24881 0.19610 0.00420 O3w 0.46353 0.17443 0.77490 0.00510 O4w 0.57480 0.04448 0.07540 0.00940 O5w 0.37148 0.95860 0.88900 0.00690 O6w 0.35937 0.03815 0.29390 0.00760 O7w 0.49961 0.43503 0.93450 0.00200 D11 0.23099 0.22029 0.10280 0.01860 D12 0.23445 0.19687 0.87460 0.01920 D21 0.42040 0.27324 0.30510 0.01920 D22 0.54585 0.25374 0.25580 0.01920 D31 0.42060 0.22382 0.69110 0.01770 D32 0.54590 0.18209 0.74270 0.01590 D41 0.62292 0.05379 0.19490 0.01650 D42 0.60617 0.97523 0.01890 0.01830 D51 0.36205 0.89144 0.97240 0.02130 D52 0.42026 0.94056 0.77640 0.01950 D61 0.28203 0.02765 0.32890 0.02050 D62 0.40230 0.99809 0.39720 0.02050 D71 0.43179 0.48285 0.95380 0.02380 D72 0.47695 0.36651 0.00380 0.01970