data_global _chemical_name_mineral 'Hohmannite' loop_ _publ_author_name 'Scordari F' _journal_name_full 'Mineralogical Magazine' _journal_volume 42 _journal_year 1978 _journal_page_first 144 _journal_page_last 146 _publ_section_title ; The crystal structure of hohmannite, Fe2(H2O)4[(SO4)2O]*4H2O and its relationship to amaranite, Fe2(H2O)4[(SO4)2O]*3H2O ; _database_code_amcsd 0014470 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 S2 O17 H16' _cell_length_a 9.148 _cell_length_b 10.922 _cell_length_c 7.183 _cell_angle_alpha 90.29 _cell_angle_beta 90.79 _cell_angle_gamma 107.36 _cell_volume 684.897 _exptl_crystal_density_diffrn 2.250 _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 Fe1 0.40220 0.45710 0.33840 0.01140 Fe2 0.66930 0.76070 0.30440 0.01267 S1 0.13990 0.17420 0.30890 0.01267 S2 0.59150 0.35430 0.01940 0.01140 O1 0.16450 0.16850 0.51260 0.02280 O2 -0.01930 0.15740 0.27000 0.01900 O3 0.23340 0.30170 0.24310 0.01900 O4 0.19290 0.07500 0.21730 0.02280 O5 0.35310 0.52790 0.09000 0.02026 O6 0.55230 0.72700 0.06340 0.02026 O7 0.70450 0.28760 0.03000 0.02406 O8 0.56000 0.39010 0.20930 0.01900 O9 0.55680 0.61230 0.42590 0.01140 Wat10 0.74420 0.24280 0.44730 0.03166 Wat11 0.77970 0.93030 0.16320 0.02533 Wat12 0.53790 0.86480 0.40610 0.02026 Wat13 0.48770 0.04060 0.18920 0.03166 Wat14 0.22340 0.51260 0.44260 0.01773 Wat15 0.11280 0.80510 0.21670 0.02406 Wat16 0.81820 0.67900 0.17510 0.02153 Wat17 0.98390 0.47320 0.20520 0.04179 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 Fe1 0.01853 0.01211 0.00732 0.00138 0.00159 -0.00265 Fe2 0.02124 0.01266 0.00758 0.00000 0.00286 -0.00152 S1 0.02162 0.01486 0.01045 0.00046 0.00127 -0.00341 S2 0.02008 0.01376 0.00784 0.00415 0.00286 -0.00190 O1 0.02819 0.03028 0.00967 -0.00415 -0.00032 0.00000 O2 0.02433 0.02862 0.02848 0.00184 -0.00032 -0.00531 O3 0.03089 0.01982 0.01098 -0.00046 0.00349 -0.00076 O4 0.05019 0.01817 0.02195 0.01106 0.00921 -0.00645 O5 0.03050 0.02312 0.01437 -0.00369 -0.00254 0.00341 O6 0.03282 0.02037 0.01150 -0.00369 0.00000 -0.00076 O7 0.04479 0.03688 0.01699 0.02582 0.00349 -0.00265 O8 0.02973 0.03028 0.00679 0.01245 0.00349 -0.00607 O9 0.02008 0.01266 0.00732 0.00000 0.00127 -0.00228 Wat10 0.05328 0.04074 0.06010 0.01475 0.02033 -0.00303 Wat11 0.04479 0.02312 0.00862 -0.00507 0.00413 0.00038 Wat12 0.04016 0.02312 0.02639 0.01475 0.01112 0.00038 Wat13 0.05908 0.04404 0.03763 0.02812 0.01080 0.00948 Wat14 0.02201 0.03193 0.03162 0.01106 0.00445 -0.00910 Wat15 0.03745 0.03523 0.05043 0.01199 0.01144 -0.00796 Wat16 0.03282 0.03248 0.02587 0.01060 0.00508 -0.01062 Wat17 0.04749 0.07431 0.08388 0.01383 -0.01398 -0.00379