data_global _chemical_name_mineral 'Aubertite' loop_ _publ_author_name 'Ginderow D' 'Cesbron F' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 35 _journal_year 1979 _journal_page_first 2499 _journal_page_last 2502 _publ_section_title ; Structure cristalline de l'aubertite, AlCuCl(SO4)2*14H2O Note: anisotropic displacement parameters obtained from ICSD ; _database_code_amcsd 0009692 _chemical_formula_sum 'Cu Al S2 O22 Cl H28' _cell_length_a 6.282 _cell_length_b 13.192 _cell_length_c 6.260 _cell_angle_alpha 91.85 _cell_angle_beta 94.70 _cell_angle_gamma 82.46 _cell_volume 512.443 _exptl_crystal_density_diffrn 1.848 _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_U_iso_or_equiv Cu 0.50000 0.50000 0.00000 0.02280 Al 0.50000 0.00000 0.50000 0.01267 S 0.98380 0.18950 0.06470 0.01393 O1 0.04950 0.29220 0.08830 0.02533 O2 0.94970 0.15270 0.27690 0.02533 O3 0.15860 0.12010 0.97400 0.02660 O4 0.78470 0.19260 0.92450 0.02660 O5 0.57650 0.12210 0.40430 0.02153 O6 0.23710 0.07100 0.57600 0.01900 O7 0.62410 0.02460 0.77830 0.01900 O8 0.58520 0.44190 0.28180 0.03926 O9 0.79290 0.45570 0.91830 0.03293 O10 0.40850 0.33580 0.88650 0.03040 O11 0.36430 0.30420 0.44790 0.02786 Cl 0.00000 0.50000 0.50000 0.03040 H5 0.71300 0.12800 0.36200 0.02533 H5* 0.49200 0.17500 0.40600 0.02533 H6 0.14500 0.09500 0.49000 0.02533 H6* 0.20400 0.09000 0.71500 0.02533 H7 0.67500 0.07900 0.79900 0.02533 H7* 0.30200 0.03000 0.14300 0.02533 H8 0.50400 0.38600 0.35700 0.02533 H8* 0.70100 0.45700 0.37000 0.02533 H9 0.15900 0.53100 0.19200 0.02533 H9* 0.91100 0.40700 0.99600 0.02533 H10 0.29900 0.31600 0.96500 0.02533 H10* 0.49200 0.28600 0.91900 0.02533 H11 0.36000 0.32000 0.60000 0.02533 H11* 0.25700 0.30600 0.39200 0.02533 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 Cu 0.01855 0.02771 0.02385 -0.00206 0.00137 0.00578 Al 0.01152 0.01386 0.01104 0.00041 0.00098 0.00207 S 0.01386 0.01559 0.01301 0.00041 -0.00059 0.00207 O1 0.02343 0.01992 0.03449 -0.00535 -0.00314 0.00289 O2 0.01757 0.03984 0.02010 0.00082 0.00510 0.01363 O3 0.03261 0.03378 0.01537 0.01686 0.00530 0.00289 O4 0.02382 0.02338 0.03114 -0.00329 -0.01471 0.00289 O5 0.01836 0.01472 0.03016 -0.00164 0.00687 0.00578 O6 0.01523 0.02771 0.01419 0.00658 0.00235 0.00248 O7 0.02343 0.01732 0.01459 -0.00082 -0.00530 0.00124 O8 0.03124 0.05976 0.02562 -0.02180 -0.01020 0.02231 O9 0.01972 0.03724 0.04100 0.00535 0.01275 0.01818 O10 0.02304 0.03031 0.03765 -0.00206 0.00647 0.00744 O11 0.02851 0.02165 0.03154 0.00041 0.00078 0.00289 Cl 0.02128 0.04503 0.02444 -0.00329 0.00000 -0.00041