data_global _chemical_name_mineral 'Sanderite' loop_ _publ_author_name 'Ma H' 'Bish D L' 'Wang H W' 'Chipera S J' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 622 _journal_page_last 625 _publ_section_title ; Determination of the crystal structure of sanderite, MgSO4*2H2O, by X-ray powder diffraction and the charge flipping method Note: x-coordinate of O4 changed by the author ; _database_code_amcsd 0004915 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg S O6 H4' _cell_length_a 8.8932 _cell_length_b 8.4881 _cell_length_c 12.4401 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 939.058 _exptl_crystal_density_diffrn 2.212 _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 Mg1 0.78700 0.46480 0.25520 0.01013 Mg2 0.29760 0.54040 0.49610 0.01013 S1 0.14350 0.57370 0.25080 0.00507 S2 0.66410 0.58160 0.48980 0.00507 O1 0.14920 0.73820 0.21260 0.01520 O2 0.26560 0.54990 0.33220 0.01520 O3 0.16760 0.46140 0.15970 0.01520 O4 -0.00120 0.54150 0.30760 0.01520 O5 0.73450 0.45980 0.41710 0.01520 O6 0.75780 0.72310 0.48040 0.01520 O7 0.65960 0.51350 0.59780 0.01520 O8 0.50890 0.61710 0.45610 0.01520 Wat1 0.56280 0.40060 0.21880 0.01520 Wat2 0.71500 0.69890 0.23770 0.01520 Wat3 0.35690 0.30270 0.47530 0.01520 Wat4 0.06910 0.47790 0.51150 0.01520