data_global _chemical_name_mineral 'Krausite' loop_ _publ_author_name 'Graeber E J' 'Morosin B' 'Rosenzweig A' _journal_name_full 'American Mineralogist' _journal_volume 50 _journal_year 1965 _journal_page_first 1929 _journal_page_last 1936 _publ_section_title ; The crystal structure of krausite, KFe(SO4)2.H2O ; _database_code_amcsd 141 _chemical_formula_sum 'Fe K S2 O9 H2' _cell_length_a 7.908 _cell_length_b 5.152 _cell_length_c 8.988 _cell_angle_alpha 90.0 _cell_angle_beta 102.75 _cell_angle_gamma 90.0 _cell_volume 357.16 _exptl_crystal_density_diffrn 2.837 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.0892 0.25 0.2277 K 0.5742 0.25 0.2153 S1 0.6655 0.25 0.6533 S2 0.1555 0.25 0.8812 O1 0.7401 0.25 0.5191 O2 0.4779 0.25 0.6242 O3 0.7279 0.0171 0.7494 O4 0.0602 0.25 0.0057 O5 0.3416 0.25 0.9363 O6 0.1015 0.0154 0.7848 Wat7 0.1069 0.25 0.4563 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 0.01521 0.01996 0.01003 0.0 -0.00227 0.0 K 0.01782 0.03964 0.02302 0.0 -0.00177 0.0 S1 0.01612 0.02023 0.01482 0.0 -0.0037 0.0 S2 0.01162 0.01773 0.01094 0.0 -0.00153 0.0 O1 0.03546 0.03527 0.01827 0.0 0.00284 0.0 O2 0.01815 0.03097 0.04483 0.0 -0.0153 0.0 O3 0.02961 0.02541 0.0232 0.01479 0.01142 0.01147 O4 0.02538 0.02629 0.0075 0.0 -0.00525 0.0 O5 0.0164 0.04378 0.02102 0.0 -0.0094 0.0 O6 0.0267 0.0248 0.02128 -0.01235 0.0144 -0.01164 Wat7 0.0341 0.03792 0.01249 0.0 0.00056 0.0