data_global _chemical_name_mineral 'Coquimbite' loop_ _publ_author_name 'Fang J H' 'Robinson P D' _journal_name_full 'American Mineralogist' _journal_volume 55 _journal_year 1970 _journal_page_first 1534 _journal_page_last 1540 _publ_section_title ; Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The crystal structure of coquimbite ; _database_code_amcsd 0000211 _chemical_formula_sum 'Al.9 Fe3.1 S6 O42 H36' _cell_length_a 10.922 _cell_length_b 10.922 _cell_length_c 17.084 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1764.918 _exptl_crystal_density_diffrn 2.066 _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 Al 0.00000 0.00000 0.00000 0.90000 0.01355 Fe 0.00000 0.00000 0.00000 0.10000 0.01355 Fe1 0.33330 0.66670 0.25000 1.00000 0.02166 Fe2 0.66670 0.33330 0.00250 1.00000 0.02774 S 0.24440 0.41460 0.12320 1.00000 0.00621 O1 0.31870 0.34510 0.09090 1.00000 0.01798 O2 0.10810 0.31060 0.15480 1.00000 0.01305 O3 0.21970 0.49460 0.05970 1.00000 0.01532 O4 0.33490 0.51580 0.18380 1.00000 0.00937 Wat1 0.16450 0.06980 0.06220 1.00000 0.01494 Wat2 0.44850 0.11530 0.21010 1.00000 0.02166 Wat3 0.57200 0.16160 0.07200 1.00000 0.02153