data_global _chemical_name_mineral 'Aluminite' loop_ _publ_author_name 'Sabelli C' 'Ferroni R T' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 34 _journal_year 1978 _journal_page_first 2407 _journal_page_last 2412 _publ_section_title ; The crystal structure of aluminite Note: anisotropic displacement factors from ICSD ; _database_code_amcsd 0009644 _chemical_formula_sum 'S Al2 O15 H18' _cell_length_a 7.440 _cell_length_b 15.583 _cell_length_c 11.700 _cell_angle_alpha 90 _cell_angle_beta 110.18 _cell_angle_gamma 90 _cell_volume 1273.200 _exptl_crystal_density_diffrn 1.795 _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_U_iso_or_equiv S 0.70076 0.37376 0.93018 0.01621 Al1 0.65581 0.45332 0.47633 0.01229 Al2 0.07306 0.46600 0.62873 0.01216 O1 0.71660 0.28780 0.88970 0.03458 O2 0.50120 0.39050 0.92170 0.03141 O3 0.75390 0.43420 0.85250 0.02698 O4 0.82840 0.38360 0.05840 0.02672 O-h5 0.87130 0.54030 0.52300 0.01241 O-h6 0.73930 0.45390 0.34230 0.01532 O-h7 0.86840 0.39470 0.57780 0.01507 O-h8 0.44510 0.52260 0.40230 0.01545 Ow9 0.52570 0.34870 0.42350 0.02368 Ow10 0.24210 0.37580 0.70190 0.02254 Ow11 0.03460 0.49300 0.77740 0.02356 O12 0.85170 0.25300 0.71010 0.03141 O13 0.17820 0.21810 0.60790 0.03458 O14 0.17370 0.30190 0.40120 0.02926 O15 0.43170 0.40950 0.10350 0.02774 H1 0.85200 0.58800 0.55400 0.06333 H2 0.65800 0.44000 0.28300 0.06333 H3 0.85700 0.35000 0.60800 0.06333 H4 0.40800 0.54100 0.34200 0.06333 H5 0.40000 0.33400 0.41000 0.06333 H6 0.58100 0.29800 0.40900 0.06333 H7 0.19700 0.31900 0.68000 0.06333 H8 0.32700 0.37800 0.78000 0.06333 H9 0.93600 0.47200 0.80200 0.06333 H10 0.10000 0.53300 0.83100 0.06333 H11 0.79400 0.26300 0.77500 0.06333 H12 0.78000 0.21800 0.66100 0.06333 H13 0.50600 0.18500 0.59400 0.06333 H14 0.26800 0.18100 0.62100 0.06333 H15 0.07100 0.27900 0.33100 0.06333 H16 0.15600 0.27500 0.46700 0.06333 H17 0.45800 0.40500 0.06100 0.06333 H18 0.37000 0.46600 0.13000 0.06333 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 S 0.01937 0.01562 0.01277 -0.00248 -0.00027 0.00954 Al1 0.01117 0.01169 0.01295 0.00006 -0.00012 0.00789 Al2 0.01307 0.01144 0.01051 -0.00022 -0.00016 0.00416 O1 0.05917 0.01833 0.03611 -0.00915 -0.00443 0.06450 O2 0.01697 0.05142 0.02462 -0.00077 -0.00109 0.01240 O3 0.03143 0.02436 0.02768 -0.00342 0.00377 0.03052 O4 0.02752 0.02682 0.01631 -0.00044 -0.00093 -0.01006 O-h5 0.01388 0.00984 0.01411 0.00314 -0.00008 0.01257 O-h6 0.01551 0.01513 0.01460 -0.00391 -0.00186 0.00971 O-h7 0.01608 0.00947 0.01808 -0.00050 0.00000 0.00893 O-h8 0.01663 0.01759 0.01265 0.00540 0.00167 0.01318 Ow9 0.02280 0.01538 0.03311 -0.00353 -0.00272 0.02263 Ow10 0.02315 0.01661 0.02065 0.00154 0.00109 -0.00312 Ow11 0.02962 0.02694 0.01851 -0.01047 -0.00319 0.03060 O12 0.04662 0.02300 0.02829 0.00149 0.00012 0.03988 O13 0.03066 0.02411 0.04662 0.00237 -0.00179 0.02306 O14 0.03128 0.02276 0.03580 -0.00678 -0.00299 0.03112 O15 0.03582 0.02743 0.01961 -0.00187 -0.00190 0.02098