data_global _chemical_name_mineral 'Alunogen' loop_ _publ_author_name 'Menchetti S' 'Sabelli C' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 21 _journal_year 1974 _journal_page_first 164 _journal_page_last 178 _publ_section_title ; Alunogen. Its structure and twinning ; _database_code_amcsd 0015647 _chemical_compound_source 'grotta dell'allume, Vulcano Island, Italy' _chemical_formula_sum 'Al2 S3 O28.4 H32.8' _cell_length_a 7.425 _cell_length_b 26.9750 _cell_length_c 6.0608 _cell_angle_alpha 90.03 _cell_angle_beta 97.66 _cell_angle_gamma 91.94 _cell_volume 1202.376 _exptl_crystal_density_diffrn 1.761 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-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 Al1 0.23650 0.09959 0.00330 1.00000 ? Al2 0.21950 0.40121 0.99870 1.00000 ? S1 0.74220 0.06071 0.48660 1.00000 ? S2 0.73180 0.43938 0.48090 1.00000 ? S3 0.13030 0.24739 0.47310 1.00000 ? O1 0.67260 0.03370 0.27810 1.00000 ? O2 0.80590 0.02570 0.66230 1.00000 ? O3 0.59250 0.08860 0.55520 1.00000 ? O4 0.89280 0.09520 0.45120 1.00000 ? O5 0.67520 0.46640 0.27400 1.00000 ? O6 0.80290 0.47440 0.65730 1.00000 ? O7 0.57150 0.41130 0.54380 1.00000 ? O8 0.87280 0.40470 0.44550 1.00000 ? O9 0.26260 0.21770 0.61160 1.00000 ? O10 0.10420 0.22680 0.24750 1.00000 ? O11 -0.04380 0.24640 0.55730 1.00000 ? O12 0.20230 0.29830 0.46640 1.00000 ? O13 0.14000 0.03800 0.88300 1.00000 ? O14 0.27680 0.06900 0.28450 1.00000 ? O15 0.47300 0.08190 0.95450 1.00000 ? O16 0.32650 0.16060 0.12580 1.00000 ? O17 0.19670 0.12760 0.71680 1.00000 ? O18 -0.00100 0.11490 0.05220 1.00000 ? O19 0.45210 0.42250 0.93640 1.00000 ? O20 0.26870 0.43040 0.28320 1.00000 ? O21 0.12660 0.46320 0.88680 1.00000 ? O22 -0.01830 0.38290 0.05490 1.00000 ? O23 0.16650 0.37530 0.71240 1.00000 ? O24 0.31000 0.34190 0.11120 1.00000 ? O25 0.79160 0.17480 0.80230 1.00000 ? O26 0.88420 0.29060 0.94930 1.00000 ? O27 0.64970 0.19670 0.22620 1.00000 ? O28 0.49490 0.28340 0.90450 1.00000 ? Wat29 0.64400 0.29600 0.44400 0.40000 0.12260 H1 0.18000 0.00700 0.85000 1.00000 ? H2 0.01000 0.03300 0.80000 1.00000 ? H3 0.25000 0.02900 0.29000 1.00000 ? H4 0.37000 0.08300 0.35000 1.00000 ? H5 0.52000 0.09000 0.84000 1.00000 ? H6 0.55000 0.06400 0.08000 1.00000 ? H7 0.26000 0.18700 0.16000 1.00000 ? H8 0.45000 0.16600 0.18000 1.00000 ? H9 0.23000 0.16500 0.69000 1.00000 ? H10 0.08000 0.11600 0.62000 1.00000 ? H11 -0.04000 0.10800 0.20000 1.00000 ? H12 -0.08000 0.13800 0.96000 1.00000 ? H13 0.50000 0.41300 0.79000 1.00000 ? H14 0.52000 0.44400 0.05000 1.00000 ? H15 0.28000 0.46900 0.29000 1.00000 ? H16 0.34000 0.42900 0.40000 1.00000 ? H17 0.18000 0.49500 0.84000 1.00000 ? H18 0.02000 0.47700 0.86000 1.00000 ? H19 -0.06000 0.39100 0.20000 1.00000 ? H20 -0.06000 0.34700 0.01000 1.00000 ? H21 0.05000 0.38100 0.65000 1.00000 ? H22 0.18000 0.34500 0.66000 1.00000 ? H23 0.27000 0.32600 0.25000 1.00000 ? H24 0.40000 0.32500 0.02000 1.00000 ? H25 0.68000 0.15900 0.68000 1.00000 ? H26 0.85000 0.20300 0.76000 1.00000 ? H27 0.91000 0.27500 0.81000 1.00000 ? H28 0.96000 0.26800 0.06000 1.00000 ? H29 0.72000 0.22000 0.31000 1.00000 ? H30 0.71000 0.19000 0.11000 1.00000 ? H31 0.44000 0.25900 0.82000 1.00000 ? H32 0.63000 0.28700 0.92000 1.00000 ? 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 Al1 0.01151 0.01105 0.00969 0.00100 0.00269 0.00492 Al2 0.01343 0.01473 0.01170 0.00010 0.00313 0.00574 S1 0.01288 0.01473 0.01206 0.00100 0.00157 0.00410 S2 0.01397 0.01841 0.01791 0.00100 0.00291 0.00410 S3 0.06110 0.01473 0.02449 0.00703 0.01656 0.00656 O1 0.02439 0.04418 0.02413 0.01507 -0.00671 -0.00492 O2 0.03644 0.02209 0.02943 -0.00603 -0.01208 0.01641 O3 0.02274 0.03314 0.01170 0.00603 0.00515 -0.00246 O4 0.00822 0.03682 0.03052 -0.00703 0.00313 0.00820 O5 0.03206 0.03682 0.02230 -0.00904 -0.00515 0.01805 O6 0.03316 0.02946 0.04113 0.00703 -0.01007 -0.00410 O7 0.01754 0.04418 0.01883 -0.00402 0.00358 0.01477 O8 0.02055 0.04787 0.03308 0.01607 0.00671 -0.00984 O9 0.09590 0.02946 0.07823 -0.00100 -0.01186 0.03035 O10 0.06330 0.04787 0.04825 0.01004 -0.00067 -0.00984 O11 0.08933 0.07364 0.08536 0.01808 0.05349 0.01149 O12 0.13372 0.01473 0.04917 0.00603 0.03581 0.00574 O13 0.02055 0.01841 0.01810 -0.00100 -0.00470 0.00164 O14 0.02192 0.01841 0.01883 0.00000 0.00112 0.00410 O15 0.01945 0.02946 0.02723 0.00301 0.00582 0.00820 O16 0.02576 0.02209 0.03747 -0.00301 0.00246 -0.00410 O17 0.02165 0.02209 0.01919 0.00201 0.00201 0.00492 O18 0.01671 0.02946 0.02266 0.00502 0.00783 0.00574 O19 0.02110 0.04418 0.01974 0.00100 0.00627 0.00164 O20 0.02466 0.02577 0.02120 0.00301 0.00358 0.00738 O21 0.01808 0.01841 0.02376 0.00100 0.00090 0.00492 O22 0.02192 0.02577 0.02285 0.00502 0.00291 -0.00082 O23 0.02576 0.02946 0.01901 0.00502 0.00291 -0.00082 O24 0.03124 0.02209 0.03601 0.00703 0.00918 0.01313 O25 0.05151 0.04418 0.07165 0.10044 0.00022 0.01559 O26 0.08330 0.05155 0.12356 -0.00804 0.02216 -0.01641 O27 0.05261 0.11414 0.16414 -0.01908 -0.01052 -0.00902 O28 0.05836 0.10310 0.10291 0.02210 0.00985 -0.04348