data_global _chemical_name_mineral 'Pentahydrite' loop_ _publ_author_name 'Baur W H' 'Rolin J L' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 1448 _journal_page_last 1455 _publ_section_title ; Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate ; _database_code_amcsd 0009436 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg S O9 H10' _cell_length_a 6.314 _cell_length_b 10.505 _cell_length_c 6.030 _cell_angle_alpha 81.12 _cell_angle_beta 109.82 _cell_angle_gamma 105.08 _cell_volume 362.347 _exptl_crystal_density_diffrn 1.929 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 0.00000 0.00000 0.00000 ? Mg2 0.50000 0.50000 0.00000 ? S 0.03710 0.28970 0.66240 ? O1 0.94640 0.15090 0.73090 ? O2 0.26800 0.33440 0.83310 ? O3 0.88080 0.37110 0.66100 ? O4 0.05900 0.29860 0.42560 ? O5 0.82790 0.07680 0.16390 ? O6 0.30860 0.11390 0.18480 ? O7 0.47450 0.40420 0.31530 ? O8 0.75670 0.40770 0.03180 ? O9 0.45890 0.13240 0.66990 ? H54 0.90800 0.14600 0.26000 0.03166 H59 0.72400 0.02300 0.23000 0.03166 H62 0.33100 0.19200 0.11700 0.02406 H69 0.33600 0.14800 0.32100 0.02406 H73 0.56200 0.40200 0.41100 0.02280 H74 0.35000 0.39200 0.34900 0.02280 H83 0.78600 0.38500 0.91900 0.02660 H84 0.84200 0.37400 0.17900 0.02660 H91 0.58500 0.11500 0.73300 0.02786 H92 0.43300 0.20100 0.70600 0.02786 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 0.01579 0.00933 0.01265 -0.00148 -0.00365 -0.00058 Mg2 0.01155 0.00933 0.00989 0.00178 0.00365 -0.00058 S 0.01019 0.00881 0.00859 0.00089 0.00199 0.00000 O1 0.02123 0.01192 0.01687 -0.00297 0.00232 0.00435 O2 0.01409 0.01452 0.02076 -0.00059 -0.00315 -0.00406 O3 0.02140 0.02385 0.02076 0.01306 0.00597 -0.00232 O4 0.02292 0.01970 0.01200 -0.00356 0.00929 -0.00087 O5 0.03260 0.02022 0.03016 -0.00119 0.01892 -0.00928 O6 0.02530 0.01659 0.01930 -0.00237 0.00199 -0.00174 O7 0.02004 0.02696 0.01378 0.00386 0.00465 0.00464 O8 0.02004 0.03266 0.01687 0.01395 0.00365 -0.00174 O9 0.01919 0.02644 0.02887 0.00267 0.00581 0.00174