data_global _chemical_name_mineral 'Giacovazzoite' loop_ _publ_author_name 'Mereiter K' 'Vollenkle H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 34 _journal_year 1978 _journal_page_first 378 _journal_page_last 384 _publ_section_title ; Die Kristallstruktur von beta-pentakalium-[mu3-oxo-hexa-mu-sulfato- triquatriesen(III)]-Heptahydrat - eine monokline Modifikation des Masschen Salzes ; _database_code_amcsd 0019784 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K5 Fe3 S6 O35 H20' _cell_length_a 9.491 _cell_length_b 18.474 _cell_length_c 18.109 _cell_angle_alpha 90 _cell_angle_beta 92.38 _cell_angle_gamma 90 _cell_volume 3172.434 _exptl_crystal_density_diffrn 2.378 _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 0.54292 0.15530 0.24569 ? K2 0.63730 0.22467 0.03809 ? K3 0.27069 0.10196 0.04945 ? K4 0.12321 0.20390 0.27225 ? K5 0.32772 0.11218 0.44202 ? Fe1 0.31502 0.41637 0.25680 ? Fe2 0.63302 0.40832 0.34178 ? Fe3 0.59817 0.39747 0.15754 ? S1 0.38938 0.52069 0.39218 ? S2 0.39733 0.29594 0.38248 ? S3 0.77980 0.52338 0.24094 ? S4 0.81386 0.29505 0.24462 ? S5 0.36347 0.51355 0.10713 ? S6 0.31755 0.29533 0.12788 ? O1 0.32850 0.50850 0.31600 ? O2 0.50770 0.46880 0.40520 ? O3 0.28250 0.50640 0.44560 ? O4 0.44140 0.59410 0.39770 ? O5 0.30590 0.35450 0.34860 ? O6 0.54770 0.31700 0.37540 ? O7 0.36980 0.29000 0.46010 ? O8 0.37370 0.22820 0.34360 ? O9 0.73050 0.50070 0.31490 ? O10 0.76460 0.46130 0.18930 ? O11 0.92970 0.54230 0.24900 ? O12 0.69890 0.58520 0.21480 ? O13 0.79140 0.34820 0.30470 ? O14 0.69800 0.30450 0.18660 ? O15 0.95000 0.31000 0.21380 ? O16 0.80670 0.22170 0.27200 ? O17 0.50760 0.48150 0.10640 ? O18 0.28490 0.47790 0.16590 ? O19 0.29030 0.50080 0.03650 ? O20 0.37950 0.58970 0.12200 ? O21 0.45030 0.33200 0.10800 ? O22 0.27190 0.32660 0.19900 ? O23 0.21190 0.31010 0.06960 ? O24 0.34300 0.21910 0.13870 ? O25 0.51530 0.40890 0.25130 ? O26 0.10000 0.42410 0.26770 ? O27 0.75910 0.40420 0.43820 ? O28 0.70530 0.38540 0.06050 ? O29 0.00330 0.06880 0.09920 ? O30 0.91860 0.21250 0.07730 ? O31 0.98140 0.40500 0.06070 ? O32 0.96070 0.55670 0.08650 ? O33 0.92830 0.73100 0.07250 ? O34 0.96270 0.88350 0.06700 ? O35 0.78190 0.20850 0.42990 ? H1 0.05100 0.45800 0.25900 0.05070 H2 0.05900 0.38700 0.24900 0.05070 H3 0.74100 0.43600 0.47300 0.05070 H4 0.85500 0.40000 0.43100 0.05070 H5 0.70800 0.42200 0.04000 0.05070 H6 0.81800 0.37600 0.06100 0.05070 H7 -0.08000 0.04200 0.08100 0.07600 H8 0.02400 0.05000 0.15100 0.07600 H9 0.92300 0.24200 0.12000 0.07600 H10 0.94800 0.16300 0.08900 0.07600 H11 0.05700 0.37300 0.08300 0.07600 H12 -0.00100 0.44000 0.07300 0.07600 H13 0.00200 0.57900 0.13500 0.07600 H14 0.99000 0.58800 0.05500 0.07600 H15 0.89500 0.73500 0.02100 0.07600 H16 0.02200 0.71700 0.07100 0.07600 H17 0.91800 0.90200 0.09900 0.07600 H18 0.94700 0.83100 0.07200 0.07600 H19 0.78700 0.22900 0.38800 0.07600 H20 0.74900 0.17100 0.42200 0.00100 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 0.02850 0.03600 0.02440 -0.00510 0.00020 0.00030 K2 0.03940 0.03070 0.04340 -0.00110 -0.00440 0.00220 K3 0.03680 0.03190 0.03560 -0.00260 -0.00140 -0.00580 K4 0.03630 0.03210 0.07080 0.01190 -0.01550 -0.00260 K5 0.05130 0.03390 0.03100 0.00330 0.00820 0.00670 Fe1 0.01230 0.01380 0.01080 0.00080 -0.00030 -0.00090 Fe2 0.01250 0.01470 0.01160 0.00050 -0.00080 -0.00040 Fe3 0.01360 0.01640 0.01110 0.00140 -0.00010 -0.00030 S1 0.01770 0.01460 0.01350 0.00040 -0.00020 -0.00320 S2 0.01760 0.01420 0.01640 -0.00140 0.00040 0.00350 S3 0.01620 0.01450 0.01920 -0.00150 0.00020 -0.00090 S4 0.01310 0.01660 0.01830 0.00130 -0.00010 0.00060 S5 0.01940 0.01700 0.01490 0.00280 -0.00260 0.00140 S6 0.01830 0.01540 0.01600 0.00070 -0.00250 -0.00370 O1 0.02720 0.01600 0.01360 0.00400 -0.00660 -0.00310 O2 0.01870 0.02920 0.01450 0.00520 0.00000 -0.00550 O3 0.02160 0.02900 0.01780 -0.00030 0.00430 -0.00290 O4 0.03540 0.01660 0.02780 -0.00450 -0.00460 -0.00240 O5 0.02080 0.01890 0.01470 0.00250 0.00230 0.00430 O6 0.01870 0.02480 0.03690 0.00140 0.00040 0.01630 O7 0.03350 0.04810 0.01630 0.00620 0.00380 0.00940 O8 0.03980 0.01730 0.03850 0.00230 -0.00850 -0.00630 O9 0.03400 0.02420 0.01780 -0.01220 0.00660 -0.00260 O10 0.01890 0.02080 0.01990 -0.00150 0.00300 -0.00260 O11 0.01970 0.02800 0.02970 -0.00330 -0.00200 -0.00120 O12 0.02420 0.02200 0.03710 0.00190 0.00100 0.00170 O13 0.01760 0.02710 0.01630 0.00530 -0.00290 -0.00280 O14 0.02120 0.01710 0.02420 0.00410 -0.00790 -0.00300 O15 0.01670 0.02970 0.03270 -0.00010 0.00290 -0.00460 O16 0.03590 0.02060 0.03480 0.00330 -0.00300 0.00070 O17 0.02280 0.03750 0.02810 0.00840 0.00880 0.01290 O18 0.02290 0.04050 0.01960 0.00450 -0.00010 0.01060 O19 0.03830 0.03320 0.01460 -0.00350 -0.00560 -0.00140 O20 0.04740 0.02210 0.04410 0.00400 -0.01440 -0.00400 O21 0.01880 0.05290 0.02440 -0.00840 0.00260 -0.01780 O22 0.02740 0.02370 0.01940 -0.00600 0.00280 -0.01070 O23 0.02220 0.04360 0.02260 0.00390 -0.01090 -0.00530 O24 0.07670 0.02070 0.02910 0.00970 -0.00730 -0.00730 O25 0.01320 0.01940 0.01130 0.00300 0.00000 -0.00060 O26 0.01100 0.02430 0.03440 0.00050 -0.00230 0.00120 O27 0.02530 0.04100 0.01530 0.00820 -0.00330 -0.00810 O28 0.02780 0.02660 0.01580 0.00430 0.00490 0.00390 O29 0.05730 0.13690 0.07250 -0.01670 -0.02190 0.04730 O30 0.09480 0.09310 0.10400 0.01370 -0.01940 -0.03930 O31 0.03300 0.03620 0.07110 0.00630 0.00490 0.00430 O32 0.07770 0.08090 0.05320 -0.00480 0.02120 0.01280 O33 0.04510 0.07300 0.05600 0.01180 -0.00190 -0.01290 O34 0.02780 0.05520 0.04630 -0.00320 0.00690 0.00100 O35 0.04430 0.04370 0.03510 -0.02140 -0.00660 0.01330