data_global _chemical_name_mineral 'Kaatialaite' loop_ _publ_author_name 'Boudjada A' 'Guitel J C' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 37 _journal_year 1981 _journal_page_first 1402 _journal_page_last 1405 _publ_section_title ; Structure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe(H2AsO4)3*5H2O Note: anisoB's from ICSD ; _database_code_amcsd 0009745 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe As3 O17 H16' _cell_length_a 15.25 _cell_length_b 19.600 _cell_length_c 4.72 _cell_angle_alpha 90 _cell_angle_beta 91.8 _cell_angle_gamma 90 _cell_volume 1410.112 _exptl_crystal_density_diffrn 2.679 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 _atom_site_U_iso_or_equiv Fe 0.28020 0.17815 0.63090 0.01900 As1 0.19740 0.08334 0.12400 0.01760 As2 0.22209 0.28278 0.11290 0.01811 As3 0.42678 0.16266 0.13940 0.01900 O11 0.18460 0.13970 0.37800 0.02026 O12 0.26820 0.09530 -0.12800 0.02153 O-H13 0.09320 0.07380 -0.00800 0.03420 O-H14 0.22480 0.00730 0.26900 0.03040 O21 0.19660 0.22600 -0.13300 0.02026 O-H22 0.12380 0.31060 0.23500 0.03293 O23 0.28660 0.26220 0.38600 0.02026 O-H24 0.27200 0.35200 -0.02000 0.03546 O31 0.36540 0.13070 0.38800 0.01773 O-H32 0.48570 0.09740 0.01300 0.03420 O33 0.37970 0.20750 -0.11500 0.02280 O-H34 0.50420 0.21250 0.30200 0.02786 Wat1 0.51700 0.32510 0.04200 0.03293 Wat2 0.92220 0.48670 0.12700 0.03420 Wat3 0.91710 0.02420 0.38200 0.03800 Wat4 0.68060 0.07710 0.08700 0.03546 Wat5 0.92160 0.14080 0.05500 0.03673 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 0.01589 0.02335 0.01644 0.00061 -0.00011 0.00066 As1 0.01601 0.01985 0.01678 -0.00076 0.00033 -0.00066 As2 0.01730 0.02063 0.01628 0.00212 -0.00142 -0.00103 As3 0.01283 0.02530 0.01671 0.00121 0.00029 0.00005 O11 0.01907 0.02647 0.01657 0.00015 0.00000 -0.00108 O12 0.02825 0.02394 0.01364 -0.00802 0.00765 -0.00468 O-H13 0.02001 0.05021 0.03123 0.00045 -0.01348 0.00234 O-H14 0.02919 0.02627 0.03811 -0.00015 0.01639 0.00267 O21 0.01259 0.02413 0.02537 0.00363 -0.00073 0.00314 O-H22 0.02507 0.04048 0.03123 0.00772 0.00437 -0.01031 O23 0.02072 0.02433 0.01545 -0.00045 -0.00109 0.00309 O-H24 0.04143 0.03523 0.02864 -0.00121 -0.00692 0.00656 O31 0.01248 0.02043 0.01928 0.00288 0.00168 0.00019 O-H32 0.02919 0.03892 0.03304 0.00848 0.00546 -0.00562 O33 0.01224 0.03289 0.02075 -0.00469 -0.00590 -0.00365 O-H34 0.01718 0.04145 0.02469 -0.01271 -0.01129 0.00937 Wat1 0.02766 0.03542 0.03315 -0.00621 -0.00437 0.00422 Wat2 0.03331 0.02997 0.03980 -0.00954 0.00291 -0.00141 Wat3 0.03743 0.03776 0.03529 -0.00303 -0.00146 -0.00234 Wat4 0.02448 0.03912 0.04048 -0.00166 -0.00073 -0.00609 Wat5 0.03496 0.03503 0.03924 0.00515 0.00291 0.00234