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 beta-Maus's salt and its dehydration product Note: this is the dehydration product ; _database_code_amcsd 0020911 _chemical_compound_source 'the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy' _chemical_formula_sum 'K5 Fe3 S6 O31.52 H8' _cell_length_a 9.3434 _cell_length_b 18.1838 _cell_length_c 17.7702 _cell_angle_alpha 90 _cell_angle_beta 96.3810 _cell_angle_gamma 90 _cell_volume 3000.427 _exptl_crystal_density_diffrn 2.364 _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_occupancy _atom_site_U_iso_or_equiv K1 0.55650 0.84207 0.76151 1.00000 0.03650 K2 0.27207 0.90066 0.55594 1.00000 0.03950 K3 -0.02767 0.58115 0.58788 1.00000 0.04500 K4 0.11402 0.79981 0.76534 1.00000 0.03553 K5 0.64975 0.36493 0.54456 1.00000 0.03810 Fe1 0.56907 0.61233 0.65050 1.00000 0.01664 Fe2 0.63071 0.57991 0.83765 1.00000 0.01672 Fe3 0.29839 0.57544 0.75005 1.00000 0.01542 S1 0.80510 0.70179 0.75223 1.00000 0.01870 S2 0.75928 0.47444 0.71903 1.00000 0.01904 S3 0.39696 0.69216 0.88385 1.00000 0.01937 S4 0.38529 0.46467 0.88228 1.00000 0.01936 S5 0.27470 0.70938 0.62761 1.00000 0.02076 S6 0.32355 0.49373 0.58553 1.00000 0.01990 O1 0.67370 0.70170 0.69662 1.00000 0.02140 O2 0.78910 0.64201 0.80783 1.00000 0.02490 O3 0.93170 0.68510 0.71410 1.00000 0.02750 O4 0.81710 0.77248 0.78935 1.00000 0.03140 O5 0.73760 0.54268 0.67220 1.00000 0.02080 O6 0.72370 0.49055 0.79691 1.00000 0.02970 O7 0.66910 0.41538 0.68744 1.00000 0.03030 O8 0.91080 0.45447 0.72189 1.00000 0.03520 O9 0.55040 0.66726 0.88537 1.00000 0.02790 O10 0.30260 0.63321 0.84662 1.00000 0.02110 O11 0.36350 0.70198 0.96052 1.00000 0.03340 O12 0.37930 0.75932 0.84056 1.00000 0.03320 O13 0.51370 0.51325 0.89751 1.00000 0.02480 O14 0.32210 0.47805 0.80257 1.00000 0.02120 O15 0.28030 0.48320 0.93375 1.00000 0.03050 O16 0.43160 0.38846 0.88853 1.00000 0.03180 O17 0.23470 0.66591 0.69347 1.00000 0.02700 O18 0.41840 0.68387 0.60981 1.00000 0.02770 O19 0.28200 0.78540 0.64863 1.00000 0.05000 O20 0.17010 0.69439 0.56290 1.00000 0.04520 O21 0.25780 0.51420 0.65486 1.00000 0.02920 O22 0.45910 0.53696 0.58388 1.00000 0.02810 O23 0.22290 0.51228 0.51982 1.00000 0.03090 O24 0.35850 0.41604 0.58644 1.00000 0.03360 O25 0.49970 0.58791 0.74460 1.00000 0.01620 OW26 0.67590 0.64076 0.55703 1.00000 0.02570 OW27 0.77680 0.56492 0.93241 1.00000 0.02770 OW28 0.08450 0.56524 0.76442 1.00000 0.02680 OW29 0.71070 0.78216 0.52828 1.00000 0.04140 OW30 0.05270 0.60410 0.93631 1.00000 0.06380 O31A 0.04250 0.73040 0.41760 0.74100 0.08950 O31B 0.00400 0.64130 0.41450 0.25900 0.08950 OW32 -0.02020 0.86600 0.61900 0.52000 0.08500 H261 0.68200 0.69170 0.54900 1.00000 0.09400 H262 0.66800 0.62000 0.50870 1.00000 0.07800 H271 0.87000 0.58700 0.93300 1.00000 0.07600 H272 0.75600 0.55200 0.98090 1.00000 0.07300 H281 0.02800 0.52480 0.75500 1.00000 0.08000 H282 0.01200 0.59800 0.75700 1.00000 0.07300 H291 0.65800 0.80500 0.56300 1.00000 0.08200 H292 0.67600 0.79400 0.47910 1.00000 0.08000 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 0.03390 0.03470 0.04330 0.01130 0.01510 0.00940 K2 0.04260 0.02910 0.04390 -0.00010 -0.00840 -0.00070 K3 0.02920 0.06010 0.04610 -0.00030 0.00630 -0.00590 K4 0.03120 0.02940 0.04680 -0.00930 0.00820 -0.00900 K5 0.05710 0.03430 0.02290 -0.00710 0.00450 0.00500 Fe1 0.01640 0.01790 0.01610 -0.00180 0.00401 0.00019 Fe2 0.01640 0.01680 0.01700 0.00009 0.00195 -0.00016 Fe3 0.01470 0.01621 0.01570 -0.00046 0.00309 0.00102 S1 0.01450 0.01620 0.02550 -0.00080 0.00300 -0.00080 S2 0.01740 0.01490 0.02510 0.00030 0.00380 -0.00330 S3 0.02340 0.01640 0.01870 0.00150 0.00450 -0.00300 S4 0.02030 0.01820 0.01990 -0.00050 0.00370 0.00460 S5 0.02140 0.01930 0.02200 0.00350 0.00450 0.00640 S6 0.02410 0.01890 0.01680 -0.00320 0.00260 -0.00290 O1 0.02180 0.01730 0.02420 -0.00080 -0.00150 0.00160 O2 0.02100 0.02720 0.02610 -0.00320 0.00030 0.00450 O3 0.01930 0.02590 0.03910 0.00180 0.01060 0.00360 O4 0.02600 0.02240 0.04440 0.00040 -0.00220 -0.00990 O5 0.01950 0.01830 0.02560 0.00060 0.00660 0.00020 O6 0.04450 0.02160 0.02320 0.01150 0.00430 0.00030 O7 0.03360 0.02260 0.03410 -0.01190 0.00080 -0.00300 O8 0.01920 0.02590 0.06020 0.00380 0.00300 -0.00370 O9 0.01850 0.02750 0.03700 0.00100 0.00060 -0.01290 O10 0.02240 0.02080 0.02060 -0.00210 0.00510 -0.00360 O11 0.04060 0.03910 0.02200 -0.00010 0.01010 -0.00930 O12 0.04310 0.01920 0.03590 -0.00050 -0.00200 0.00500 O13 0.02240 0.02940 0.02180 -0.00700 -0.00110 0.00610 O14 0.02440 0.01710 0.02120 -0.00280 -0.00080 0.00380 O15 0.02840 0.03930 0.02570 0.00290 0.01220 0.00740 O16 0.03810 0.01980 0.03640 0.00290 -0.00160 0.00800 O17 0.02510 0.02770 0.02990 0.00540 0.01050 0.01360 O18 0.01980 0.03640 0.02720 0.00690 0.00460 0.01210 O19 0.08200 0.01960 0.05510 0.00170 0.03740 0.00370 O20 0.02720 0.07900 0.02710 0.00150 -0.00610 0.00880 O21 0.02810 0.03800 0.02230 -0.01050 0.00620 -0.00990 O22 0.02970 0.03280 0.02250 -0.01420 0.00600 -0.00720 O23 0.03170 0.03810 0.02140 -0.00140 -0.00380 0.00090 O24 0.04390 0.01990 0.03700 -0.00210 0.00370 -0.00160 O25 0.01430 0.01810 0.01650 -0.00150 0.00350 0.00180 OW26 0.03400 0.02190 0.02320 -0.00410 0.01230 -0.00130 OW27 0.02120 0.04310 0.01790 -0.00420 -0.00130 0.00710 OW28 0.01370 0.02250 0.04420 -0.00050 0.00350 0.00290 OW29 0.05500 0.03190 0.03690 0.00330 0.00460 0.00600 OW30 0.02780 0.12400 0.03930 -0.01000 0.00160 0.00710 O31A 0.06200 0.15800 0.04600 0.00900 -0.00800 0.01800 O31B 0.06200 0.15800 0.04600 0.00900 -0.00800 0.01800 OW32 0.05500 0.11700 0.08100 0.01100 0.00600 0.01100