data_global _chemical_name_mineral 'Rozenite' loop_ _publ_author_name 'Baur W H' _journal_name_full 'Acta Crystallographica' _journal_volume 15 _journal_year 1962 _journal_page_first 815 _journal_page_last 826 _publ_section_title ; Zur kristallchemie der salzhydrate. Die kristallstrukturen von MgSO4*4H2O (leonhardtit) und FeSO4*4H2O (rozenit) ; _database_code_amcsd 0009276 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S O8 H8' _cell_length_a 5.979 _cell_length_b 13.648 _cell_length_c 7.977 _cell_angle_alpha 90 _cell_angle_beta 90.43 _cell_angle_gamma 90 _cell_volume 650.916 _exptl_crystal_density_diffrn 2.285 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-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 Fe 0.06780 0.10260 0.21830 0.01077 S 0.19790 0.10960 0.82360 0.00887 O1 0.00710 0.04840 0.75540 0.01773 O2 0.25370 0.07680 0.99740 0.01773 O3 0.39500 0.09530 0.71350 0.01773 O4 0.13000 0.21330 0.81880 0.01773 Ow1 0.35850 0.07290 0.35850 0.02153 Ow2 0.76880 0.13910 0.08590 0.02153 Ow3 0.88370 0.12540 0.44210 0.02153 Ow4 0.18260 0.25000 0.21600 0.02153 H1 0.36000 0.07000 0.48500 0.03040 H2 0.44400 0.01700 0.32300 0.03040 H3 0.68200 0.19800 0.09200 0.03040 H4 0.68400 0.09800 0.01700 0.03040 H5 0.76600 0.17100 0.46300 0.03040 H6 0.93500 0.09600 0.54700 0.03040 H7 0.32200 0.24200 0.27500 0.03040 H8 0.62900 0.19000 0.75900 0.03040