data_global _chemical_name_mineral 'Goldichite' loop_ _publ_author_name 'Graeber E J' 'Rosenzweig A' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 1917 _journal_page_last 1933 _publ_section_title ; The crystal structures of yavapaiite, KFe(SO4)2, and goldichite, KFe(SO4)2.4H2O ; _database_code_amcsd 264 _chemical_formula_sum 'Fe K S2 O12 H8' _cell_length_a 10.387 _cell_length_b 10.486 _cell_length_c 9.086 _cell_angle_alpha 90.0 _cell_angle_beta 101.68 _cell_angle_gamma 90.0 _cell_volume 969.138 _exptl_crystal_density_diffrn 2.461 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.7065 0.1346 0.0935 K 0.6777 0.7435 0.0351 S1 0.5253 0.4807 0.2831 S2 0.8898 0.303 0.3557 O1 0.9208 0.4235 0.2907 O2 0.8639 0.1735 0.0084 Wat3 0.8135 -0.0152 0.1957 O4 0.591 0.5058 0.1598 O5 0.6259 0.0214 -0.0728 Wat6 0.8376 0.5325 -0.0109 O7 0.5621 0.0938 0.2048 O8 0.45 0.3639 0.2648 Wat9 0.821 0.6785 0.3321 Wat10 0.6066 0.291 -0.0027 O11 0.9943 0.2114 0.3649 O12 0.7644 0.2508 0.2651 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 Fe 0.01127 0.01165 0.01064 -0.00063 -0.00013 -0.00026 K 0.02736 0.02533 0.03039 -0.00152 0.01127 0.10132 S1 0.00861 0.00937 0.00861 -0.00165 0.00013 -0.00038 S2 0.00785 0.01241 0.01115 0.00051 0.00025 0.00127 O1 0.0252 0.02444 0.03382 0.00545 0.00545 -0.00621 O2 0.01241 0.03749 0.01533 0.00051 0.00063 0.00494 Wat3 0.01697 0.0171 0.01989 0.00405 0.00291 0.00329 O4 0.0209 0.01912 0.01659 -0.00291 0.00431 -0.00266 O5 0.02026 0.01887 0.01203 -0.00076 -0.00165 -0.00317 Wat6 0.03344 0.03166 0.02432 0.00354 0.00139 0.00443 O7 0.01659 0.01406 0.01912 -0.00532 0.00646 -0.00291 O8 0.01912 0.01735 0.02318 0.00418 0.00088 -0.00013 Wat9 0.03217 0.02837 0.03952 -0.00063 0.01051 0.00481 Wat10 0.0214 0.01532 0.01533 -0.0038 0.00203 -0.0038 O11 0.01849 0.03306 0.03103 0.01089 0.00038 -0.00519 O12 0.01494 0.02077 0.01697 0.00532 0.0005 0.00836