data_global _chemical_name_mineral 'Aluminocoquimbite' loop_ _publ_author_name 'Demartin F' 'Castellano C' 'Gramaccioli C M' 'Campostrini I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 323 _journal_page_last 333 _publ_section_title ; Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals Note: sample vulc2 ; _database_code_amcsd 0006337 _chemical_compound_source 'Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy' _chemical_formula_sum 'Fe Al S3 O21 H18' _cell_length_a 10.7065 _cell_length_b 10.7065 _cell_length_c 17.3077 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1718.165 _exptl_crystal_density_diffrn 2.061 _symmetry_space_group_name_H-M 'P -3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' 'y,-x+y,-z' '-y,-x,1/2-z' '-x+y,-x,z' '-x,-x+y,1/2+z' '-x,-y,-z' '-x+y,y,1/2-z' '-y,x-y,z' 'y,x,1/2+z' 'x-y,x,-z' 'x,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 Fe1 0.00000 0.00000 0.00000 1.00000 0.01458 Fe2 0.00000 0.00000 0.25000 1.00000 0.01099 Al3 0.66667 0.33333 -0.00824 1.00000 0.01503 S 0.25531 0.16880 0.12483 1.00000 0.01293 O1 0.17500 0.06030 0.06406 1.00000 0.01910 O2 0.36509 0.14054 0.15622 1.00000 0.02030 O3 0.32365 0.31459 0.09212 1.00000 0.02200 O4 0.15347 0.15841 0.18631 1.00000 0.01637 OW1 0.56588 0.16639 0.05370 1.00000 0.02140 OW2 0.45162 0.33483 0.79333 1.00000 0.02990 OW3 0.50030 0.26571 -0.06857 1.00000 0.02300 H11 0.50800 0.15900 0.08880 1.00000 0.04900 H12 0.61000 0.12100 0.06590 1.00000 0.05100 H21 0.37800 0.34500 0.79510 1.00000 0.05500 H22a 0.51100 0.40300 0.76500 0.50000 0.03900 H22b 0.43800 0.26600 0.76500 0.50000 0.04300 H31 0.49100 0.29500 -0.11290 1.00000 0.05100 H32 0.43500 0.17700 -0.06720 1.00000 0.07000 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 Fe1 0.01610 0.01610 0.01150 0.00805 0.00000 0.00000 Fe2 0.01102 0.01102 0.01092 0.00551 0.00000 0.00000 Al3 0.01270 0.01270 0.01960 0.00636 0.00000 0.00000 S 0.01124 0.01361 0.01375 0.00607 0.00157 0.00182 O1 0.01860 0.02330 0.01610 0.01100 -0.00240 -0.00420 O2 0.01750 0.02520 0.02170 0.01320 -0.00150 0.00230 O3 0.01880 0.01740 0.02970 0.00910 0.00880 0.00990 O4 0.01530 0.01580 0.01610 0.00620 0.00500 0.00100 OW1 0.01920 0.01970 0.02790 0.01180 0.00620 0.00750 OW2 0.02460 0.03310 0.03260 0.01470 0.00190 0.00420 OW3 0.01900 0.01820 0.02760 0.00620 -0.00640 0.00100