data_global _chemical_name_mineral 'Wavellite' loop_ _publ_author_name 'Araki T' 'Zoltai T' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 127 _journal_year 1968 _journal_page_first 21 _journal_page_last 33 _publ_section_title ; The crystal structure of wavellite ; _database_code_amcsd 0010659 _chemical_compound_source 'Montgomery County, Arkansas, USA' _chemical_formula_sum 'Al3 P2 O16 H13' _cell_length_a 9.621 _cell_length_b 17.3630 _cell_length_c 6.994 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1168.344 _exptl_crystal_density_diffrn 2.342 _symmetry_space_group_name_H-M 'P c m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '1/2-x,y,1/2+z' '1/2+x,-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_occupancy _atom_site_U_iso_or_equiv Al1 0.22384 0.25000 0.12326 1.00000 0.00866 Al2 0.75605 0.01638 0.14186 1.00000 0.00470 P 0.06061 0.09221 0.10399 1.00000 0.00538 O1 0.90525 0.08349 0.06432 1.00000 0.01145 O2 0.08916 0.17642 0.15555 1.00000 0.01573 O3 0.10095 0.04183 0.27355 1.00000 0.01280 O4 0.36037 0.07246 0.42258 1.00000 0.01253 O-H1 0.27997 0.25000 0.36925 1.00000 0.00984 O-H2 0.82173 0.01851 0.39490 1.00000 0.01324 Wat1 0.37060 0.17055 0.09551 1.00000 0.02833 Wat2 0.64979 0.11144 0.19740 1.00000 0.01767 Wat31 0.81314 0.25000 0.23453 0.50000 0.07061 Wat32 0.78308 0.25000 0.11326 0.50000 0.06150 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 Al1 0.01027 0.00794 0.00783 0.00000 0.00239 0.00000 Al2 0.00413 0.00687 0.00307 -0.00017 0.00133 0.00006 P 0.00652 0.00779 0.00193 -0.00042 -0.00092 -0.00080 O1 0.01322 0.01558 0.00563 -0.00178 -0.00487 0.00320 O2 0.01515 0.01237 0.01973 -0.00449 0.00317 -0.00517 O3 0.01275 0.01863 0.00706 0.00008 0.00191 0.00098 O4 0.01679 0.01497 0.00580 -0.00085 0.00337 0.00498 O-H1 0.00985 0.00947 0.01028 0.00000 0.00348 0.00000 O-H2 0.01149 0.01512 0.01313 -0.00203 -0.00290 0.00123 Wat1 0.02054 0.03131 0.03313 0.00482 -0.00361 -0.00234 Wat2 0.02143 0.02031 0.01128 0.00626 0.00143 0.00049 Wat31 0.07784 0.03650 0.09751 0.00000 0.01053 0.00000 Wat32 0.07709 0.02245 0.08505 0.00000 0.03388 0.00000