data_global _amcsd_formula_title 'Na3AsO4(NaOH).13*12H2O' loop_ _publ_author_name 'Tillmanns E' 'Baur W H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 27 _journal_year 1971 _journal_page_first 2124 _journal_page_last 2132 _publ_section_title ; On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts ; _database_code_amcsd 0009402 _chemical_formula_sum 'Na6.26 As2 O32.26 H48.26' _cell_length_a 12.017 _cell_length_b 12.017 _cell_length_c 12.783 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1598.658 _exptl_crystal_density_diffrn 1.784 _symmetry_space_group_name_H-M 'P -3 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,-x+y,-z' '-x,-x+y,1/2-z' '-x+y,-x,z' '-x+y,y,1/2+z' '-x,-y,-z' 'y,x,1/2-z' '-y,x-y,z' 'x,x-y,1/2+z' 'x-y,x,-z' 'x-y,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na1 0.34730 -0.02010 0.02750 1.00000 As 0.33333 0.66667 0.71260 1.00000 NaA 0.00000 0.00000 0.00000 0.26000 O-HA 0.00000 0.00000 0.00000 0.26000 O1 0.33333 0.66667 0.58200 1.00000 O2 0.47270 0.68610 0.75680 1.00000 Wat3 0.45430 0.21070 0.04030 1.00000 Wat4 -0.00610 0.52780 0.37780 1.00000 Wat5 0.10410 0.31760 0.18170 1.00000 Wat6 0.01770 0.18720 0.91400 1.00000 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 0.05569 0.04175 0.03667 0.02025 0.01011 0.00000 As 0.02151 0.02151 0.01772 0.01075 0.00000 0.00000 NaA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000 O-HA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000 O1 0.04175 0.04175 0.02152 0.02085 0.00000 0.00000 O2 0.03166 0.02908 0.03667 0.01772 0.00121 0.00000 Wat3 0.03923 0.03040 0.03667 0.01772 -0.00249 -0.00249 Wat4 0.03418 0.04812 0.02533 0.01646 0.00121 -0.00121 Wat5 0.04302 0.04049 0.04048 0.01772 0.00249 -0.00121 Wat6 0.08609 0.10634 0.15828 0.04812 -0.03040 -0.01516