data_global _chemical_name_mineral 'Scordariite' loop_ _publ_author_name 'Biagioni C' 'Bindi L' 'Mauro D' 'Halenius' 'U' _journal_name_full 'Minerals' _journal_volume 9 _journal_year 2019 _journal_page_first _journal_page_last 702 _publ_section_title ; Crystal chemistry of sulfates from the Apuan Alps (Tuscany, Italy). V. Scordariite, K8(Fe3+0.67[]0.33)[Fe3+3O(SO4)6(H2O)3]2(H2O)11: A new metavoltine-related mineral ; _database_code_amcsd 0020908 _chemical_compound_source 'Monte Arsiccio mine, Apuan Alps, Italy' _chemical_formula_sum 'K7.5 Na.5 Fe6.66 S12 O67 H34' _cell_length_a 9.7583 _cell_length_b 9.7583 _cell_length_c 53.687 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4427.393 _exptl_crystal_density_diffrn 2.439 _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 K1 0.00000 0.00000 0.50000 1.00000 0.04310 K2 0.00000 0.00000 0.67094 1.00000 0.03430 K3 0.00000 0.00000 0.25116 1.00000 0.03960 K4 0.25520 0.00630 0.14591 0.41670 0.04650 Na4 0.00000 0.00000 0.17490 0.25000 0.04650 Fe1 0.16140 0.45181 0.07854 1.00000 0.01640 Fe2 0.00000 0.00000 0.00000 0.66000 0.01900 S1 0.02166 0.60900 0.11696 1.00000 0.02040 S2 0.02118 0.60291 0.04015 1.00000 0.01890 O1 0.23420 0.39090 0.10990 1.00000 0.03360 O2 0.01320 0.48770 0.09922 1.00000 0.02520 O3 0.04730 0.57170 0.14198 1.00000 0.04480 O4 0.38930 0.26350 0.11451 1.00000 0.03310 O5 0.26360 0.35700 0.05845 1.00000 0.02700 O6 0.07670 0.48980 0.04637 1.00000 0.02820 O7 0.47140 0.32350 0.04257 1.00000 0.03860 O8 0.07680 0.66650 0.01534 1.00000 0.04950 O9 0.00000 0.00000 0.58722 1.00000 0.01540 Wat1 0.27400 0.05940 0.15440 0.50000 0.04650 OW2 0.24950 0.03130 0.07737 1.00000 0.03880 OW3 0.18260 0.00960 0.02341 1.00000 0.02900 Wat4 0.00000 0.00000 0.11720 1.00000 0.14200 H21 0.26100 0.07400 0.06140 1.00000 0.06000 H22 0.24600 0.07700 0.09200 1.00000 0.05000 H31 0.16000 0.03700 0.03870 1.00000 0.10000 H32 0.17100 -0.08600 0.02800 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 0.03830 0.03830 0.05300 0.01920 0.00000 0.00000 K2 0.03640 0.03640 0.03000 0.01820 0.00000 0.00000 K3 0.03810 0.03810 0.04270 0.01910 0.00000 0.00000 K4 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140 Na4 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140 Fe1 0.01280 0.01280 0.02290 0.00600 0.00270 0.00020 Fe2 0.01790 0.01790 0.02140 0.00890 0.00000 0.00000 S1 0.01590 0.02820 0.01960 0.01300 0.00230 -0.00150 S2 0.01630 0.02040 0.02120 0.01020 -0.00330 -0.00150 O1 0.02600 0.03700 0.03800 0.01600 0.01100 0.02100 O2 0.01600 0.02000 0.03500 0.00590 0.00440 -0.00460 O3 0.04700 0.06600 0.02600 0.03200 -0.00500 0.00300 O4 0.04400 0.02300 0.03900 0.02200 0.00200 0.00700 O5 0.02100 0.01700 0.04200 0.00850 0.01200 -0.00040 O6 0.03600 0.02600 0.02800 0.02000 -0.01200 -0.00880 O7 0.03000 0.03400 0.06300 0.02500 0.01000 0.00500 O8 0.07000 0.06600 0.03000 0.04700 0.01300 0.01200 O9 0.01400 0.01400 0.01800 0.00710 0.00000 0.00000 Wat1 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140 OW2 0.04900 0.02800 0.05000 0.02700 -0.01700 -0.01400 OW3 0.02000 0.02300 0.04100 0.00800 0.00000 0.01300 Wat4 0.07400 0.07400 0.28000 0.03700 0.00000 0.00000