data_global _chemical_name_mineral 'Mallestigite' loop_ _publ_author_name 'Mereiter K' 'Walter F' 'Bojar H P' _journal_name_full 'Mineralogy and Petrology' _journal_volume 117 _journal_year 2023 _journal_page_first s00710 _journal_page_last 023-00837-y _publ_section_title ; Mallestigite, Pb3Sb(SO4)(AsO4)(OH)6·3H2O, from the type locality - new data, crystal structure, and structural relationships ; _database_code_amcsd 0021225 _chemical_compound_source 'Neufinkenstein-Grabanz district, Mallestiger Mittagskogel, Carinthia, Austria' _chemical_formula_sum 'Pb3 Sb S As O17 H12' _cell_length_a 8.9326 _cell_length_b 8.9326 _cell_length_c 11.1044 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 767.329 _exptl_crystal_density_diffrn 4.910 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 Pb 0.15901 0.33705 0.25623 1.00000 0.01847 Sb 0.00000 0.00000 0.00000 1.00000 0.00910 S 0.33333 0.66667 0.04450 1.00000 0.01480 As 0.33333 0.66667 0.49853 1.00000 0.01270 O1 0.33333 0.66667 0.17990 1.00000 0.01820 O2 0.18880 0.50240 0.00380 0.87000 0.03600 O2a 0.30800 0.50100 0.00300 0.13000 0.03200 O3 0.33333 0.66667 0.64760 1.00000 0.01700 O4 0.22440 0.46310 0.45000 1.00000 0.02220 O5h 0.20460 0.10640 0.10470 1.00000 0.01690 O6h 0.19910 0.10010 0.38680 1.00000 0.01370 O7w 0.51710 0.47920 0.27580 1.00000 0.02330 H5h 0.28800 0.15100 0.06200 1.00000 0.01800 H6h 0.29200 0.13900 0.41800 1.00000 0.01800 H7wa 0.56800 0.44900 0.23200 1.00000 0.02800 H7wb 0.55200 0.48000 0.34220 1.00000 0.02800 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 Pb 0.02109 0.01482 0.01702 0.00711 -0.00047 -0.00072 Sb 0.00969 0.00969 0.00790 0.00485 0.00000 0.00000 S 0.01400 0.01400 0.01650 0.00700 0.00000 0.00000 As 0.01230 0.01230 0.01360 0.00615 0.00000 0.00000 O1 0.01900 0.01900 0.01700 0.00950 0.00000 0.00000 O2 0.03300 0.02700 0.03700 0.00800 -0.00700 -0.01700 O3 0.02100 0.02100 0.00900 0.01040 0.00000 0.00000 O4 0.02900 0.01400 0.01600 0.00500 0.00100 -0.00080 O5h 0.01100 0.02100 0.01500 0.00600 -0.00100 0.00000 O6h 0.00900 0.01600 0.01200 0.00400 0.00140 0.00070 O7w 0.02500 0.02900 0.02300 0.01800 0.00160 -0.00100