data_global _chemical_name_mineral 'Szomolnokite' loop_ _publ_author_name 'Wildner M' 'Giester G' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1991 _journal_year 1991 _journal_page_first 296 _journal_page_last 306 _publ_section_title ; The crystal structures of kieserite-type compounds. I. Crystal structures of Me(II)SO4*H2O (Me = Mn,Fe,Co,Ni,Zn) ; _database_code_amcsd 0014852 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S O5 H2' _cell_length_a 7.078 _cell_length_b 7.549 _cell_length_c 7.773 _cell_angle_alpha 90 _cell_angle_beta 118.65 _cell_angle_gamma 90 _cell_volume 364.475 _exptl_crystal_density_diffrn 3.097 _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 Fe 0.00000 0.50000 0.00000 ? S 0.00000 0.15307 0.25000 ? O1 0.16970 0.04290 0.39850 ? O2 0.09560 0.26830 0.15600 ? O3 0.00000 0.64440 0.25000 ? H 0.10800 0.70900 0.31500 0.08800 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 0.01210 0.01640 0.02050 0.00010 0.00730 0.00110 S 0.01010 0.01450 0.02050 0.00000 0.00670 0.00000 O1 0.01370 0.02320 0.02830 0.00420 0.00820 0.00790 O2 0.01800 0.02000 0.02780 0.00290 0.01330 0.00630 O3 0.01600 0.02060 0.02540 0.00000 0.00970 0.00000