data_global _chemical_name_mineral 'Boggsite' loop_ _publ_author_name 'Pluth J J' 'Smith J V' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 501 _journal_page_last 507 _publ_section_title ; Crystal structure of boggsite, a new high-silica zeolite with the first three-dimensional channel system bounded by both 12- and 10-rings ; _database_code_amcsd 0001303 _chemical_formula_sum '(Si3.24 Al.76) O12.247 H8.493' _cell_length_a 20.236 _cell_length_b 23.798 _cell_length_c 12.798 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6163.214 _exptl_crystal_density_diffrn 2.043 _symmetry_space_group_name_H-M 'I m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,-y,1/2+z' '-x,1/2+y,-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,1/2-y,z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.18881 0.18550 0.67190 0.81000 Al1 0.18881 0.18550 0.67190 0.19000 Si2 0.19006 0.02407 0.32970 0.81000 Al2 0.19006 0.02407 0.32970 0.19000 Si3 0.07689 0.18517 0.83570 0.81000 Al3 0.07689 0.18517 0.83570 0.19000 Si4 0.07768 0.02210 0.16430 0.81000 Al4 0.07768 0.02210 0.16430 0.19000 Si5 0.22108 0.08300 0.53780 0.81000 Al5 0.22108 0.08300 0.53780 0.19000 Si6 0.12270 0.08371 0.96560 0.81000 Al6 0.12270 0.08371 0.96560 0.19000 O1 0.18820 0.25000 0.62910 1.00000 O2 0.11940 0.17070 0.73220 1.00000 O3 0.19500 0.14560 0.56790 1.00000 O4 0.19000 0.07020 0.42360 1.00000 O5 0.11940 0.03190 0.27220 1.00000 O6 0.08930 0.25000 0.87310 1.00000 O7 0.00000 0.17380 0.80430 1.00000 O8 0.00000 0.02630 0.19680 1.00000 O9 0.19440 0.03790 0.62040 1.00000 O10 0.09780 0.14640 0.93270 1.00000 O11 0.09590 0.07250 0.08130 1.00000 O12 0.20070 0.08000 0.96820 1.00000 O13 0.09490 0.03950 0.88470 1.00000 O14 0.25000 0.17550 0.75000 1.00000 O15 0.25000 -0.03750 0.75000 1.00000 Wat1 0.00000 0.17350 0.13600 1.85000 Wat2 0.19360 0.17010 0.20300 1.35000 Wat3 0.19300 0.25000 0.05700 0.92000 Wat4 0.10740 0.17540 0.37200 1.16000 Wat5 0.00000 0.17500 0.57000 3.20000 Wat6 0.00000 0.02840 0.42900 0.91000 Wat7 0.05620 0.11470 0.41000 0.63000 Wat8 0.04310 0.08120 0.62600 0.77000 Wat9 0.14900 0.25000 0.23700 0.50000 Wat10 0.10600 0.25000 0.08600 0.61000 Wat11 0.20600 0.25000 0.40100 1.32000 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 Si1 0.01890 0.01400 0.01960 -0.00070 0.00070 -0.00240 Al1 0.01890 0.01400 0.01960 -0.00070 0.00070 -0.00240 Si2 0.02140 0.02260 0.01450 0.00010 -0.00280 -0.00020 Al2 0.02140 0.02260 0.01450 0.00010 -0.00280 -0.00020 Si3 0.01640 0.01230 0.02040 0.00030 0.00060 0.00210 Al3 0.01640 0.01230 0.02040 0.00030 0.00060 0.00210 Si4 0.01540 0.02260 0.01550 0.00010 0.00070 0.00120 Al4 0.01540 0.02260 0.01550 0.00010 0.00070 0.00120 Si5 0.01690 0.01710 0.01760 -0.00120 0.00070 -0.00600 Al5 0.01690 0.01710 0.01760 -0.00120 0.00070 -0.00600 Si6 0.01750 0.01660 0.01760 -0.00170 -0.00020 0.00370 Al6 0.01750 0.01660 0.01760 -0.00170 -0.00020 0.00370 O1 0.04600 0.01300 0.03200 0.00000 0.00200 0.00000 O2 0.02800 0.03400 0.04100 -0.00400 0.00900 -0.00900 O3 0.05300 0.02500 0.02600 0.00600 0.00000 -0.00800 O4 0.05100 0.03700 0.02000 0.00700 -0.00800 -0.01100 O5 0.02400 0.05900 0.02600 -0.00100 -0.00800 -0.00400 O6 0.03700 0.01700 0.03100 0.00000 -0.01400 0.00000 O7 0.01200 0.03300 0.04900 0.00000 0.00000 -0.01300 O8 0.01800 0.07000 0.03300 0.00000 0.00000 -0.00400 O9 0.10400 0.02800 0.03000 -0.01300 0.01600 0.00800 O10 0.06900 0.01500 0.03400 0.00600 -0.00600 0.00800 O11 0.06700 0.03700 0.02700 -0.00700 0.01600 0.00800 O12 0.01400 0.10300 0.09600 -0.00200 0.00400 0.04400 O13 0.07900 0.02500 0.03500 -0.01100 -0.01400 -0.00400 O14 0.03900 0.03300 0.05000 0.00000 -0.02200 0.00000 O15 0.02700 0.06900 0.03100 0.00000 -0.01000 0.00000