data_global _chemical_name_mineral 'Cossaite' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Campostrini I' 'Castellano C' _journal_name_full 'Mineralogical Magazine' _journal_volume 75 _journal_year 2011 _journal_page_first 2847 _journal_page_last 2855 _publ_section_title ; Cossaite, (Mg0.5,_)Al6(SO4)6(HSO4)F6*36H2O, a new mineral from La Fossa crater, Vulcano, Aeolian Islands, Italy Note: H atom in HSO4 group was not located ; _database_code_amcsd 0018525 _chemical_compound_source 'La Fossa crater, Vulcano, Aeolian Islands, Italy' _chemical_formula_sum 'Mg.5 Al6 S7 O64 F6 H72' _cell_length_a 22.010 _cell_length_b 22.010 _cell_length_c 9.238 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3875.687 _exptl_crystal_density_diffrn 2.068 _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_occupancy _atom_site_U_iso_or_equiv Mg 0.33333 0.66667 1.16667 0.50000 0.08400 Al 0.37501 0.87307 0.35346 1.00000 0.01662 S1 0.21195 0.95870 0.16739 1.00000 0.01769 S2 0.33333 0.66667 0.69198 0.50000 0.02110 O1 0.14732 0.95419 0.22260 1.00000 0.03510 O2 0.24997 0.02178 0.07647 1.00000 0.03800 O3 0.19434 0.89589 0.08023 1.00000 0.02500 O4 0.25714 0.96364 0.28903 1.00000 0.02870 O5 0.33333 0.66667 0.85110 0.50000 0.05600 O6 0.30686 0.71231 0.64010 0.50000 0.03490 F 0.32848 0.79736 0.24892 1.00000 0.03190 Ow1 0.45582 0.90169 0.23929 1.00000 0.02630 Ow2 0.34841 0.92446 0.23172 1.00000 0.02720 Ow3 0.42288 0.95598 0.46392 1.00000 0.02410 Ow4 0.40817 0.82981 0.48384 1.00000 0.03680 Ow5 0.29490 0.84390 0.47033 1.00000 0.02580 Wat6 0.34139 0.74857 0.02900 1.00000 0.03820 H1a 0.46060 0.86810 0.18440 1.00000 0.06700 H1b 0.49920 0.94370 0.24100 1.00000 0.06300 H2a 0.35790 0.93680 0.13260 1.00000 0.10600 H2b 0.31070 0.93270 0.24700 1.00000 0.09500 H3a 0.43160 0.96530 0.56390 1.00000 0.06000 H3b 0.42180 0.99880 0.45400 1.00000 0.07300 H4a 0.37220 0.79270 0.53600 1.00000 0.11000 H4b 0.45160 0.83110 0.47400 1.00000 0.12100 H5a 0.25770 0.79730 0.46100 1.00000 0.05400 H5b 0.29250 0.86320 0.55960 1.00000 0.05700 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 Mg 0.04550 0.04550 0.16100 0.02280 0.00000 0.00000 Al 0.01410 0.01880 0.01610 0.00750 -0.00010 0.00050 S1 0.01890 0.01910 0.01680 0.01080 -0.00220 -0.00140 S2 0.01950 0.01950 0.02410 0.00980 0.00000 0.00000 O1 0.02360 0.04080 0.04630 0.02020 -0.00240 -0.01540 O2 0.04710 0.02050 0.02730 0.00260 -0.00990 0.00420 O3 0.03720 0.02320 0.01900 0.01850 0.00170 -0.00320 O4 0.03180 0.04830 0.01640 0.02790 -0.00560 -0.00530 O5 0.06670 0.06670 0.03440 0.03340 0.00000 0.00000 O6 0.03590 0.03370 0.04310 0.02330 0.00440 0.00630 F 0.02720 0.02390 0.03780 0.00780 0.00230 -0.00940 Ow1 0.02070 0.02500 0.02900 0.00820 0.00920 -0.00160 Ow2 0.03690 0.04280 0.01600 0.03040 0.00210 0.00430 Ow3 0.02800 0.02240 0.01630 0.00850 -0.00210 -0.00170 Ow4 0.02620 0.05020 0.04100 0.02420 0.00590 0.02290 Ow5 0.01780 0.03260 0.02150 0.00860 0.00520 0.00060 Wat6 0.04800 0.04690 0.03150 0.03260 -0.00960 -0.01200