data_global _chemical_name_mineral 'Giacovazzoite' loop_ _publ_author_name 'Biagioni C' 'Bindi L' 'Mauro D' 'Pasero M' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 47 _journal_year 2020 _journal_page_first _journal_page_last 7 _publ_section_title ; Crystal-chemistry of sulfates from the Apuan Alps (Tuscany, Italy). IV. Giacovazzoite, K5Fe3+3O(SO4)6(H2O)9*H2O, the natural analogue of the �-Maus's salt and its dehydration product Note: T = 100 K ; _database_code_amcsd 0020910 _chemical_compound_source 'the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy' _chemical_formula_sum 'K5 Fe3 S6 O35 H17' _cell_length_a 9.4480 _cell_length_b 18.3183 _cell_length_c 17.9825 _cell_angle_alpha 90 _cell_angle_beta 92.274 _cell_angle_gamma 90 _cell_volume 3109.804 _exptl_crystal_density_diffrn 2.419 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 K1 0.54415 0.15573 0.24416 0.01300 K2 0.63785 0.22595 0.03564 0.01687 K3 0.26611 0.10184 0.04798 0.01583 K4 0.12505 0.20433 0.27235 0.01689 K5 0.32617 0.11271 0.44081 0.01598 Fe1 0.31621 0.41663 0.25801 0.00789 Fe2 0.63609 0.40773 0.34320 0.00819 Fe3 0.59944 0.39646 0.15778 0.00847 S1 0.39126 0.52165 0.39297 0.00851 S2 0.39806 0.29491 0.38371 0.00901 S3 0.78161 0.52346 0.24106 0.00932 S4 0.81673 0.29379 0.24349 0.00920 S5 0.36450 0.51371 0.10715 0.00941 S6 0.31440 0.29483 0.12870 0.00908 O1 0.33310 0.51081 0.31504 0.01060 O2 0.50940 0.46856 0.40712 0.01200 O3 0.27970 0.50662 0.44520 0.01240 O4 0.44420 0.59605 0.40020 0.01330 O5 0.30760 0.35512 0.35081 0.01080 O6 0.55000 0.31631 0.37780 0.01360 O7 0.36800 0.28700 0.46209 0.01450 O8 0.37430 0.22766 0.34214 0.01460 O9 0.73520 0.50089 0.31633 0.01240 O10 0.76790 0.45952 0.18991 0.01040 O11 0.93200 0.54472 0.24815 0.01220 O12 0.69620 0.58470 0.21386 0.01280 O13 0.79380 0.34690 0.30513 0.01280 O14 0.69790 0.30248 0.18645 0.01190 O15 0.95240 0.31061 0.21054 0.01260 O16 0.81430 0.21918 0.27127 0.01400 O17 0.51120 0.48214 0.10742 0.01340 O18 0.28410 0.47660 0.16563 0.01300 O19 0.29370 0.50093 0.03541 0.01320 O20 0.37870 0.59139 0.12256 0.01650 O21 0.45000 0.33140 0.10840 0.01460 O22 0.27100 0.32571 0.20116 0.01150 O23 0.20700 0.31122 0.07069 0.01400 O24 0.33760 0.21723 0.13912 0.01760 O25 0.51740 0.40817 0.25241 0.00970 OW26 0.09900 0.42464 0.27070 0.01130 OW27 0.76200 0.40300 0.43961 0.01300 OW28 0.70380 0.38409 0.05968 0.01270 OW29 -0.00240 0.07010 0.10130 0.03880 OW30 0.91950 0.21330 0.07430 0.04140 OW31 0.97750 0.40551 0.05600 0.01630 OW32 0.95560 0.55378 0.08561 0.02100 OW33 0.92510 0.72919 0.07272 0.01960 OW34 0.96140 0.88056 0.06621 0.01720 OW35 0.78900 0.20698 0.42857 0.01800 H261 0.04900 0.38700 0.24600 0.05000 H262 0.05700 0.46300 0.24400 0.06000 H271 0.75100 0.43800 0.47800 0.07000 H272 0.86100 0.40300 0.43300 0.05000 H281 0.80400 0.38400 0.05900 0.02200 H282 0.71700 0.42700 0.03200 0.06000 H291 -0.00900 0.06500 0.15430 0.06000 H292 -0.08800 0.05200 0.07500 0.08000 H311 0.05500 0.38100 0.07600 0.01500 H321 0.02400 0.56500 0.05100 0.06000 H322 0.02300 0.56400 0.12400 0.02700 H331 0.88200 0.73200 0.02480 0.04600 H332 0.02000 0.71900 0.06000 0.02400 H341 0.97000 0.82960 0.06900 0.07000 H342 0.92600 0.90400 0.10700 0.03700 H351 0.79500 0.22500 0.37960 0.03600 H352 0.71500 0.17300 0.43000 0.11000 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 K1 0.01400 0.01190 0.01300 -0.00080 -0.00050 -0.00030 K2 0.01950 0.01040 0.02020 -0.00090 -0.00540 0.00100 K3 0.01970 0.01100 0.01670 -0.00180 -0.00050 -0.00250 K4 0.01430 0.01030 0.02580 0.00280 -0.00280 0.00060 K5 0.02110 0.01160 0.01530 0.00100 0.00160 0.00210 Fe1 0.00900 0.00540 0.00925 0.00017 -0.00064 -0.00021 Fe2 0.00900 0.00558 0.00984 0.00021 -0.00081 0.00020 Fe3 0.00940 0.00609 0.00986 0.00054 -0.00017 -0.00016 S1 0.00980 0.00560 0.01000 0.00020 -0.00050 -0.00080 S2 0.01040 0.00580 0.01070 -0.00040 -0.00060 0.00110 S3 0.01010 0.00580 0.01200 -0.00060 -0.00030 0.00020 S4 0.00940 0.00610 0.01200 0.00070 -0.00030 0.00030 S5 0.01180 0.00660 0.00980 0.00110 -0.00110 0.00040 S6 0.01000 0.00610 0.01090 0.00060 -0.00190 -0.00140 O1 0.01280 0.00830 0.01060 0.00110 -0.00180 -0.00170 O2 0.01260 0.01090 0.01240 0.00150 -0.00110 -0.00070 O3 0.01490 0.00940 0.01310 -0.00070 0.00090 -0.00110 O4 0.01590 0.00770 0.01600 -0.00290 -0.00190 -0.00070 O5 0.01270 0.00810 0.01160 0.00250 0.00050 0.00100 O6 0.00950 0.00980 0.02150 0.00000 -0.00030 0.00610 O7 0.01830 0.01400 0.01140 0.00000 0.00050 0.00370 O8 0.01910 0.00620 0.01810 0.00010 -0.00370 -0.00190 O9 0.01800 0.00780 0.01160 -0.00340 0.00230 -0.00030 O10 0.01110 0.00680 0.01310 -0.00050 -0.00050 -0.00160 O11 0.01170 0.00850 0.01630 -0.00140 -0.00100 0.00020 O12 0.01420 0.00670 0.01720 0.00110 -0.00280 0.00030 O13 0.01210 0.01270 0.01360 0.00240 0.00060 -0.00330 O14 0.01190 0.00840 0.01520 0.00170 -0.00210 -0.00050 O15 0.01050 0.00960 0.01780 0.00050 0.00120 -0.00060 O16 0.01650 0.00590 0.01940 -0.00040 -0.00120 0.00320 O17 0.01270 0.01360 0.01420 0.00250 0.00270 0.00560 O18 0.01220 0.01440 0.01240 0.00060 0.00050 0.00120 O19 0.01700 0.01140 0.01090 -0.00240 -0.00220 0.00040 O20 0.02270 0.00730 0.01930 0.00000 -0.00250 -0.00140 O21 0.01160 0.01810 0.01420 -0.00310 0.00200 -0.00500 O22 0.01340 0.00910 0.01230 -0.00260 0.00160 -0.00380 O23 0.01310 0.01390 0.01470 0.00310 -0.00390 -0.00190 O24 0.02970 0.00780 0.01510 0.00300 -0.00220 -0.00140 O25 0.01020 0.00910 0.00970 0.00140 -0.00160 0.00070 OW26 0.00920 0.00850 0.01610 0.00060 -0.00040 -0.00080 OW27 0.01400 0.01140 0.01330 0.00180 -0.00230 -0.00240 OW28 0.01380 0.01270 0.01170 0.00100 0.00120 0.00160 OW29 0.03100 0.05300 0.03100 -0.01080 -0.00900 0.01350 OW30 0.03800 0.03700 0.04800 0.00120 -0.00720 -0.00340 OW31 0.01260 0.01510 0.02120 0.00180 0.00080 0.00310 OW32 0.02450 0.01810 0.02080 0.00130 0.00540 -0.00020 OW33 0.01720 0.01970 0.02190 0.00090 -0.00090 -0.00060 OW34 0.01560 0.01490 0.02140 -0.00240 0.00430 -0.00460 OW35 0.01860 0.01760 0.01770 -0.00430 -0.00160 0.00500