data_global _chemical_name_mineral 'Ferrinatrite' loop_ _publ_author_name 'Scordari F' _journal_name_full 'Mineralogical Magazine' _journal_volume 41 _journal_year 1977 _journal_page_first 375 _journal_page_last 383 _publ_section_title ; The crystal structure of ferrinatrite, Na3(H2O)3[Fe(SO4)3] and its relationship to Maus's salt, (H3O)2K2{K0.5(H2O)0.5}6[Fe3O(H2O)3(SO4)6](OH)2 ; _database_code_amcsd 0014468 _chemical_compound_source 'Sierra Gorda, Chile' _chemical_formula_sum 'Na3 Fe S3 O15 H6' _cell_length_a 15.566 _cell_length_b 15.566 _cell_length_c 8.69 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1823.494 _exptl_crystal_density_diffrn 2.552 _symmetry_space_group_name_H-M 'P -3' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x+y,-z' '-x+y,-x,z' '-x,-y,-z' '-y,x-y,z' 'x-y,x,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.08331 0.63668 0.07025 0.02976 Na2 0.10843 0.41626 0.29914 0.03344 Na3 0.21859 0.25030 0.40021 0.03027 Fe1 0.33333 0.66667 0.18650 0.00874 Fe2 0.33333 0.66667 0.68720 0.00887 Fe3 0.00000 0.00000 0.00000 0.01013 Fe4 0.00000 0.00000 0.50000 0.01039 S1 0.33668 0.51279 0.42828 0.01064 S2 0.18098 0.50891 0.94452 0.01039 S3 0.14288 0.16484 0.74514 0.01089 O1 0.25324 0.54408 0.81398 0.01469 O2 0.37326 0.58452 0.56028 0.01203 O3 0.28405 0.54582 0.31703 0.01520 O4 0.21278 0.59338 0.05810 0.01444 O5 0.26396 0.41471 0.48140 0.01545 O6 0.42205 0.51639 0.35092 0.01912 O7 0.51623 0.60019 0.88666 0.02064 O8 0.57233 0.75526 0.02299 0.02026 O9 0.02687 0.11661 0.12848 0.01469 O10 0.05994 0.12309 0.62772 0.01254 O11 0.23447 0.18034 0.66936 0.01900 O12 0.15180 0.25578 0.80549 0.02343 Wat1 0.24914 0.28210 0.12922 0.02736 Wat2 0.64289 0.59199 0.19949 0.02862 Wat3 0.39206 0.31598 0.42872 0.02394 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 Na1 0.02311 0.03729 0.03259 0.01777 -0.00309 -0.00522 Na2 0.02909 0.03231 0.03217 0.00746 -0.00042 0.00285 Na3 0.02826 0.02753 0.03252 0.01059 -0.00208 -0.00071 Fe1 0.00994 0.00994 0.00738 0.00497 0.00000 0.00000 Fe2 0.01022 0.01022 0.00673 0.00516 0.00000 0.00000 Fe3 0.01178 0.01178 0.00811 0.00589 0.00000 0.00000 Fe4 0.01224 0.01224 0.00857 0.00608 0.00000 0.00000 S1 0.01344 0.01206 0.00953 0.00819 0.00131 0.00030 S2 0.01031 0.01003 0.00972 0.00442 0.00024 0.00089 S3 0.00994 0.01234 0.00972 0.00497 0.00024 -0.00030 O1 0.01694 0.01307 0.01320 0.00516 0.00469 0.00255 O2 0.01685 0.01602 0.00903 0.01096 -0.00243 -0.00546 O3 0.02154 0.01630 0.01354 0.01215 -0.00540 -0.00196 O4 0.01832 0.01510 0.01121 0.00856 0.00042 -0.00386 O5 0.02421 0.01335 0.02640 0.00608 0.00504 0.00599 O6 0.01804 0.02412 0.02024 0.01436 0.00303 -0.00142 O7 0.02449 0.02725 0.02192 0.02071 0.00404 -0.00113 O8 0.02210 0.01777 0.01458 0.00239 -0.00724 -0.00154 O9 0.01280 0.01630 0.01358 0.00617 0.00273 -0.00285 O10 0.01142 0.01427 0.01308 0.00580 -0.00101 -0.00166 O11 0.01537 0.02504 0.01813 0.01068 0.00297 0.00065 O12 0.02394 0.01786 0.02831 0.00957 -0.00273 -0.00973 Wat1 0.02633 0.01943 0.02919 0.00690 -0.00172 0.00320 Wat2 0.03066 0.02338 0.03129 0.01188 -0.00362 -0.00261 Wat3 0.02891 0.03903 0.02946 0.02163 0.00409 0.01009