data_global _chemical_name_mineral 'Pickeringite' loop_ _publ_author_name 'Quartieri S' 'Triscari M' 'Viani A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 12 _journal_year 2000 _journal_page_first 1131 _journal_page_last 1138 _publ_section_title ; Crystal structure of the hydrated sulphate pickeringite (MgAl2(SO4)4.22H2O): X-ray powder diffraction study ; _database_code_amcsd 0006848 _chemical_formula_sum '(Mg.93 Mn.07) Al2 S4 O38 H44' _cell_length_a 6.1844 _cell_length_b 24.2715 _cell_length_c 21.2265 _cell_angle_alpha 90 _cell_angle_beta 100.326 _cell_angle_gamma 90 _cell_volume 3134.592 _exptl_crystal_density_diffrn 1.824 _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 Mg 0.36170 0.59550 0.08240 0.93000 Mn 0.36170 0.59550 0.08240 0.07000 Al1 0.43010 0.61410 0.42400 1.00000 Al2 0.69960 0.34170 0.19830 1.00000 S1 0.08870 0.24420 0.52410 1.00000 S2 0.97990 0.46230 0.38860 1.00000 S3 0.14590 0.19570 0.25540 1.00000 S4 0.15960 0.47350 0.10220 1.00000 O1 0.16200 0.21710 0.46850 1.00000 O2 0.03900 0.30320 0.50600 1.00000 O3 -0.10470 0.21960 0.54130 1.00000 O4 0.27980 0.24260 0.57730 1.00000 O5 0.03350 0.43400 0.33100 1.00000 O6 0.92740 0.52100 0.37220 1.00000 O7 0.17960 0.45870 0.43790 1.00000 O8 0.78810 0.43700 0.40820 1.00000 O9 0.15090 0.18210 0.32320 1.00000 O10 0.21490 0.25430 0.24910 1.00000 O11 -0.08030 0.18990 0.21970 1.00000 O12 0.30390 0.16160 0.22880 1.00000 O13 0.16320 0.43880 0.16090 1.00000 O14 0.22810 0.43650 0.05330 1.00000 O15 -0.06560 0.49210 0.08120 1.00000 O16 0.31080 0.51940 0.11560 1.00000 Wat1 0.68610 0.59110 0.11870 1.00000 Wat2 0.33880 0.63140 0.16700 1.00000 Wat3 0.42700 0.66670 0.04050 1.00000 Wat4 0.04970 0.61160 0.05080 1.00000 Wat5 0.39120 0.55890 -0.00060 1.00000 Wat6 0.48610 0.55480 0.36870 1.00000 Wat7 0.12460 0.61740 0.38660 1.00000 Wat8 0.57640 0.66220 0.37410 1.00000 Wat9 0.34070 0.67580 0.47020 1.00000 Wat10 0.73240 0.60620 0.45960 1.00000 Wat11 0.34320 0.56020 0.48020 1.00000 Wat12 0.52750 0.34260 0.11470 1.00000 Wat13 0.96990 0.31850 0.17650 1.00000 Wat14 0.59180 0.26800 0.20720 1.00000 Wat15 0.83480 0.34220 0.28730 1.00000 Wat16 0.41370 0.36260 0.21240 1.00000 Wat17 0.75800 0.41840 0.18840 1.00000 Wat18 0.74740 0.26360 0.35320 1.00000 Wat19 0.26870 0.53290 0.27120 1.00000 Wat20 0.69250 0.51530 0.22830 1.00000 Wat21 0.38750 0.40690 0.33870 1.00000 Wat22 0.40650 0.28590 0.41730 1.00000