data_global _chemical_name_mineral 'Fibroferrite' loop_ _publ_author_name 'Ventruti G' 'Ventura G D' 'Bellatreccia F' 'Lacalamita M' 'Schingaro E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 28 _journal_year 2016 _journal_page_first 943 _journal_page_last 952 _publ_section_title ; Hydrogen bond system and vibrational spectroscopy of the iron sulfate fibroferrite, Fe(OH)SO4*5H2O ; _database_code_amcsd 0020985 _chemical_compound_source 'Saint Felix de Pailleres, France' _chemical_formula_sum 'Fe S O10 H11' _cell_length_a 24.199 _cell_length_b 24.199 _cell_length_c 7.6476 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3878.382 _exptl_crystal_density_diffrn 1.996 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe 0.34177 0.39786 0.71546 0.01480 S 0.40143 0.46280 0.33350 0.01640 O1 0.35530 0.44230 0.48230 0.02040 O2 0.36760 0.46310 0.17900 0.02980 O3 0.45590 0.52510 0.36430 0.02850 O4 0.24980 0.34080 0.64650 0.02230 O5 0.37100 0.34270 0.61770 0.01870 O6 0.31270 0.46070 0.79560 0.02640 O7 0.43210 0.46340 0.78360 0.02730 O8 0.33360 0.56160 0.60590 0.03820 O9 0.34540 0.56810 0.23100 0.04650 O10 0.23480 0.43430 0.37470 0.04320 H5 0.37100 0.31800 0.70400 0.02300 H61 0.27200 0.44900 0.82100 0.03200 H62 0.32000 0.49500 0.73100 0.03200 H71 0.46200 0.45300 0.77100 0.03400 H72 0.44100 0.50200 0.82400 0.03400 H81 0.33400 0.56400 0.49100 0.04600 H82 0.36200 0.60100 0.63400 0.04600 H91 0.34000 0.53000 0.21100 0.05500 H92 0.37600 0.60700 0.19400 0.05500 H101 0.26900 0.43100 0.37400 0.05000 H102 0.23500 0.43800 0.25800 0.05000 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 0.01560 0.01460 0.01270 0.00660 0.00170 0.00010 S 0.01630 0.01470 0.01590 0.00620 0.00180 0.00240 O1 0.03100 0.02900 0.00900 0.02100 0.01000 0.00900 O2 0.04900 0.03900 0.01100 0.02900 -0.00400 -0.00100 O3 0.01900 0.01900 0.03800 0.00200 0.00500 -0.00300 O4 0.01400 0.01900 0.02800 0.00400 -0.00300 0.00300 O5 0.02600 0.02400 0.01100 0.01600 0.00000 -0.00100 O6 0.02900 0.02400 0.02900 0.01500 0.01000 0.00500 O7 0.01000 0.02800 0.03100 0.00000 0.00400 -0.00400 O8 0.03800 0.02000 0.05300 0.01200 0.00400 0.00800 O9 0.02900 0.02800 0.07500 0.00800 0.00300 0.00900 O10 0.02100 0.06100 0.04700 0.02100 0.00300 0.02000