data_global _chemical_name_mineral 'Hexahydrite' loop_ _publ_author_name 'Batsanov A S' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 56 _journal_year 2000 _journal_page_first e230 _journal_page_last e231 _publ_section_title ; Magnesium sulfate hexahydrate at 120 K Note: T = 120 K ; _database_code_amcsd 0021004 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg S O10 H12' _cell_length_a 9.975 _cell_length_b 7.186 _cell_length_c 24.267 _cell_angle_alpha 90 _cell_angle_beta 98.78 _cell_angle_gamma 90 _cell_volume 1719.084 _exptl_crystal_density_diffrn 1.765 _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 0.50000 0.50000 0.00000 0.01270 Mg2 0.00000 0.93896 0.25000 0.01160 S 0.86905 0.44642 0.12308 0.01197 O1 0.77516 0.59334 0.13601 0.01510 O2 0.98840 0.44126 0.16642 0.01970 O3 0.91037 0.48866 0.06833 0.01610 O4 0.79963 0.26483 0.11916 0.01540 O5 0.58737 0.71590 0.04683 0.01750 H1 0.64300 0.69400 0.07480 0.02800 H2 0.54900 0.80200 0.05580 0.02400 O6 0.53553 0.32470 0.06722 0.02320 H3 0.50100 0.22700 0.06810 0.03800 H4 0.61100 0.30900 0.08680 0.02600 O7 0.31152 0.55210 0.02144 0.02130 H5 0.30200 0.62300 0.04560 0.03000 H6 0.24300 0.53200 0.00080 0.05500 O8 0.88639 0.14420 0.28192 0.01460 H7 0.84100 0.10600 0.30270 0.01400 H8 0.92400 0.23900 0.29570 0.03600 O9 0.88403 0.74150 0.28058 0.01710 H9 0.91400 0.65000 0.29580 0.03400 H10 0.81000 0.72000 0.27150 0.03100 O10 0.85847 0.94050 0.17928 0.01690 H11 0.83800 0.84500 0.16270 0.03000 H12 0.84000 0.03300 0.15920 0.02200 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 0.01180 0.01220 0.01350 -0.00010 -0.00010 -0.00070 Mg2 0.01130 0.01150 0.01160 0.00000 0.00040 0.00000 S 0.01230 0.01010 0.01260 0.00030 -0.00082 -0.00036 O1 0.01600 0.01340 0.01580 0.00270 0.00170 -0.00070 O2 0.01960 0.01440 0.02180 0.00130 -0.00760 -0.00140 O3 0.01750 0.01450 0.01690 0.00020 0.00450 0.00030 O4 0.01710 0.01140 0.01690 -0.00150 0.00030 0.00100 O5 0.01520 0.01620 0.01930 0.00290 -0.00300 -0.00460 O6 0.01880 0.02140 0.02580 -0.00800 -0.00790 0.01000 O7 0.01430 0.02750 0.02130 0.00160 0.00050 -0.01100 O8 0.01460 0.01350 0.01580 -0.00180 0.00310 -0.00210 O9 0.01370 0.01580 0.02090 -0.00110 -0.00030 0.00540 O10 0.02190 0.01260 0.01410 -0.00080 -0.00430 0.00090