data_global _chemical_name_mineral 'Coquimbite' loop_ _publ_author_name 'Majzlan J' 'Navrotsky A' 'McCleskey R B' 'Alpers C N' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 175 _journal_page_last 186 _publ_section_title ; Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5 ; _database_code_amcsd 0007144 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2.942 Al1.058 S6 O42 H36' _cell_length_a 10.9153 _cell_length_b 10.9153 _cell_length_c 17.0770 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1762.031 _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 0.08600 0.03530 Al1 0.00000 0.00000 0.00000 0.91400 0.03530 Fe2 0.33333 0.66667 0.25000 1.00000 0.03530 Fe3 0.66667 0.33333 0.00330 0.92800 0.03530 Al3 0.66667 0.33333 0.00330 0.07200 0.03530 S 0.24510 0.41450 0.12250 1.00000 0.03390 O1 0.31910 0.34520 0.09180 1.00000 0.04010 O2 0.10560 0.30760 0.15520 1.00000 0.04010 O3 0.22350 0.49420 0.05870 1.00000 0.04010 O4 0.33600 0.51450 0.18330 1.00000 0.04010 Wat5 0.16530 0.07020 0.06350 1.00000 0.04010 Wat6 0.45120 0.11870 0.21220 1.00000 0.04010 Wat7 0.56980 0.16130 0.07370 1.00000 0.04010