data_global _amcsd_formula_title 'Na3VO4(NaOH).155*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 0009401 _chemical_formula_sum 'Na6.31 V2 O32.31 H48.31' _cell_length_a 12.038 _cell_length_b 12.038 _cell_length_c 12.833 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1610.525 _exptl_crystal_density_diffrn 1.676 _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 0.34700 -0.02050 0.02850 1.00000 V 0.33333 0.66667 0.71460 1.00000 NaA 0.00000 0.00000 0.00000 0.31000 O-HA 0.00000 0.00000 0.00000 0.31000 O1 0.33333 0.66667 0.58390 1.00000 O2 0.47480 0.68600 0.75850 1.00000 Wat3 0.45540 0.21120 0.04140 1.00000 Wat4 -0.00700 0.52790 0.37630 1.00000 Wat5 0.10250 0.31650 0.18310 1.00000 Wat6 0.01900 0.18440 0.90690 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 0.05825 0.04686 0.04046 0.02280 0.01261 0.00251 V 0.02026 0.02026 0.01894 0.01013 0.00000 0.00000 NaA 0.02026 0.02026 0.04680 0.01013 0.00000 0.00000 O-HA 0.02026 0.02026 0.04680 0.01013 0.00000 0.00000 O1 0.05952 0.05952 0.02278 0.02913 0.00000 0.00000 O2 0.03039 0.03799 0.03162 0.01773 -0.00122 0.00000 Wat3 0.03799 0.02406 0.04046 0.01646 -0.00759 -0.00630 Wat4 0.03546 0.03926 0.02912 0.01646 0.00122 -0.00630 Wat5 0.04179 0.04306 0.03546 0.02026 0.00251 -0.00251 Wat6 0.06205 0.09751 0.13799 0.04052 -0.01010 0.00251