data_global _amcsd_formula_title 'H15 O46 P W12' loop_ _publ_author_name 'Brown G' 'Noe-Spirlet M' 'Busing W' 'Levy H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 33 _journal_year 1977 _journal_page_first 1038 _journal_page_last 1046 _publ_section_title ; Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data _cod_database_code 1008011 ; _database_code_amcsd 0015959 _chemical_formula_sum 'P W12 O46 H15' _cell_length_a 12.506 _cell_length_b 12.506 _cell_length_c 12.506 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1955.939 _exptl_crystal_density_diffrn 5.074 _symmetry_space_group_name_H-M 'P n 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,-x,1/2+y' '1/2-y,z,1/2-x' '1/2+x,-y,1/2+z' '1/2-z,x,1/2-y' '1/2+y,-z,1/2+x' '1/2-x,y,1/2-z' 'x,1/2-z,1/2-y' '-z,1/2+y,1/2+x' 'y,1/2-x,1/2-z' '-x,1/2+z,1/2+y' 'z,1/2-y,1/2-x' '-y,1/2+x,1/2+z' 'x,z,y' '-z,-y,-x' 'y,x,z' '-x,-z,-y' 'z,y,x' '-y,-x,-z' '1/2+z,1/2+x,-y' '1/2-y,1/2-z,x' '1/2+x,1/2+y,-z' '1/2-z,1/2-x,y' '1/2+y,1/2+z,-x' '1/2-x,1/2-y,z' '-z,1/2+x,1/2+y' 'y,1/2-z,1/2-x' '-x,1/2+y,1/2+z' 'z,1/2-x,1/2-y' '-y,1/2+z,1/2+x' 'x,1/2-y,1/2-z' '1/2-x,z,1/2-y' '1/2+z,-y,1/2+x' '1/2-y,x,1/2-z' '1/2+x,-z,1/2+y' '1/2-z,y,1/2-x' '1/2+y,-x,1/2+z' '1/2-x,1/2-z,y' '1/2+z,1/2+y,-x' '1/2-y,1/2-x,z' '1/2+x,1/2+z,-y' '1/2-z,1/2-y,x' '1/2+y,1/2+x,-z' '-z,-x,-y' 'y,z,x' '-x,-y,-z' 'z,x,y' '-y,-z,-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P1 0.75000 0.75000 0.75000 1.00000 W1 0.75821 0.95680 0.95680 1.00000 O1 0.82252 0.82252 0.82252 1.00000 O2 0.65617 0.84383 0.99326 1.00000 O3 0.87223 0.87223 0.02398 1.00000 O4 0.73311 0.05452 0.05452 1.00000 O5 0.75000 0.15472 0.25000 0.50000 H1 0.74503 0.10148 0.19100 0.50000 H2 0.75000 0.25000 0.25000 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 P1 0.01370 0.01370 0.01370 0.00000 0.00000 0.00000 W1 0.02000 0.01700 0.01700 0.00000 0.00000 -0.00580 O1 0.01800 0.01800 0.01800 -0.00130 -0.00130 -0.00130 O2 0.01630 0.01630 0.01920 -0.00600 0.00030 -0.00030 O3 0.01990 0.01990 0.01750 0.00470 -0.00870 -0.00870 O4 0.03270 0.03150 0.03150 -0.00150 -0.00150 -0.01580 O5 0.12000 0.05520 0.03710 0.00000 -0.01240 0.00000 H1 0.07080 0.07080 0.07080 0.00000 0.00000 0.00000 H2 0.05520 0.05520 0.05520 0.00000 0.00000 0.00000