data_global _chemical_name_mineral 'Coquimbite' 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 vulc1 ; _database_code_amcsd 0006336 _chemical_compound_source 'Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy' _chemical_formula_sum 'Al Fe3 S6 O42 H36' _cell_length_a 10.9100 _cell_length_b 10.9100 _cell_length_c 17.0625 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1758.826 _exptl_crystal_density_diffrn 2.068 _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 Al1 0.00000 0.00000 0.00000 1.00000 0.01276 Fe2 0.33333 0.66667 0.25000 1.00000 0.01068 Fe3 0.66667 0.33333 0.00250 1.00000 0.01723 S 0.24462 0.41481 0.12288 1.00000 0.01328 O1 0.31831 0.34528 0.09069 1.00000 0.02288 O2 0.10784 0.31042 0.15472 1.00000 0.02127 O3 0.21952 0.49428 0.06010 1.00000 0.02057 O4 0.33561 0.51557 0.18440 1.00000 0.01649 OW1 0.16433 0.06986 0.06158 1.00000 0.02104 OW2 0.44934 0.11625 0.20976 1.00000 0.03070 OW3 0.57197 0.16249 0.07096 1.00000 0.02909 H11 0.18280 0.01430 0.08660 1.00000 0.06300 H12 0.21820 0.15510 0.07490 1.00000 0.05800 H21 0.37210 0.03790 0.20810 1.00000 0.04200 H22a 0.51700 0.11250 0.23190 0.50000 0.04100 H22b 0.42030 0.16210 0.23620 0.50000 0.09000 H31 0.59640 0.10030 0.07320 1.00000 0.05200 H32 0.52980 0.14480 0.11450 1.00000 0.06700 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 0.01039 0.01039 0.01750 0.00520 0.00000 0.00000 Fe2 0.00999 0.00999 0.01206 0.00500 0.00000 0.00000 Fe3 0.01792 0.01792 0.01584 0.00896 0.00000 0.00000 S 0.01313 0.01027 0.01524 0.00495 -0.00073 0.02410 O1 0.01980 0.01810 0.03210 0.01051 -0.00010 -0.00990 O2 0.01650 0.01750 0.02300 0.00328 0.00320 -0.00030 O3 0.02120 0.01940 0.01830 0.00812 -0.00440 0.00120 O4 0.01800 0.01460 0.01790 0.00896 -0.00400 -0.00550 OW1 0.01980 0.01410 0.02800 0.00756 -0.00840 -0.00160 OW2 0.02920 0.02630 0.03080 0.00950 0.00340 -0.00220 OW3 0.03860 0.02750 0.02760 0.02129 0.01360 0.01000