data_global _amcsd_formula_title '(H3O)Fe(SO4)2' loop_ _publ_author_name 'Peterson R C' 'Valyashko E' 'Wang R' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 625 _journal_page_last 634 _publ_section_title ; The atomic structure of (H3O)Fe3+(SO4)2 and rhomboclase, (H5O2)Fe3+(SO4)2*2H2O ; _database_code_amcsd 0006291 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S2 O9' _cell_length_a 4.801 _cell_length_b 8.271 _cell_length_c 8.311 _cell_angle_alpha 70.605 _cell_angle_beta 89.959 _cell_angle_gamma 89.951 _cell_volume 311.294 _exptl_crystal_density_diffrn 2.816 _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 Fe 0.75010 0.01150 0.24670 0.01400 S1 0.25020 0.79020 0.47970 0.01400 S2 0.75020 0.78110 0.99610 0.01200 O1 0.42000 0.86480 0.32510 0.02000 O2 -0.03920 0.86080 0.44180 0.01800 O3 0.36140 0.84100 0.62000 0.02200 O4 0.28300 0.60610 0.53140 0.03800 O5 0.86580 0.86090 0.11800 0.01900 O6 0.92830 0.83460 0.84230 0.01700 O7 0.46660 0.83950 0.95120 0.02300 O8 0.76000 0.60200 0.08300 0.01700 O9H3 0.75020 0.50310 0.74510 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 Fe 0.00500 0.03200 0.00900 -0.01200 0.00000 -0.00100 S1 0.01100 0.01900 0.01100 -0.00600 0.00100 0.00000 S2 0.01100 0.02000 0.00700 -0.00600 0.00000 0.00000 O1 0.01100 0.04000 0.01100 -0.01200 0.00400 -0.00400 O2 0.00700 0.03900 0.00800 -0.00900 -0.00100 -0.00300 O3 0.01500 0.04800 0.00800 -0.01600 -0.00800 0.01000 O5 0.01600 0.03200 0.01300 -0.01300 -0.00300 0.00300 O6 0.00500 0.03700 0.01300 -0.01500 0.00400 -0.00200 O7 0.00400 0.05400 0.00800 -0.00800 0.00000 -0.00100 O9H3 0.01800 0.02600 0.02200 -0.00900 -0.00100 -0.00100