data_global _chemical_name_mineral 'Boggsite' loop_ _publ_author_name 'Zanardi S' 'Cruciani G' 'Alberti A' 'Galli E' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 1033 _journal_page_last 1042 _publ_section_title ; Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study Note: Ca represents an unknown distribution across the Ca sites of [Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001] Note: Reported occupancies are discrepant with reported formula. Sample: BOG-RT-R, T = 25 C ; _database_code_amcsd 0003584 _chemical_formula_sum '(Al2.46 Si9.54) O29.182 H10.364' _cell_length_a 20.295 _cell_length_b 23.843 _cell_length_c 12.802 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6194.807 _exptl_crystal_density_diffrn 1.741 _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 _atom_site_U_iso_or_equiv Al1 0.18883 0.18540 0.67210 0.26000 0.02570 Si1 0.18883 0.18540 0.67210 0.74000 0.02570 Al2 0.19043 0.02428 0.33000 0.32000 0.02580 Si2 0.19043 0.02428 0.33000 0.68000 0.02580 Al3 0.07696 0.18537 0.83550 0.26000 0.02550 Si3 0.07696 0.18537 0.83550 0.74000 0.02550 Al4 0.07748 0.02163 0.16480 0.26000 0.02620 Si4 0.07748 0.02163 0.16480 0.74000 0.02620 Al5 0.22190 0.08343 0.53830 0.07000 0.02710 Si5 0.22190 0.08343 0.53830 0.93000 0.02710 Al6 0.12210 0.08402 0.96640 0.06000 0.02720 Si6 0.12210 0.08402 0.96640 0.94000 0.02720 O1 0.18810 0.25000 0.62820 1.00000 0.03900 O2 0.11900 0.17090 0.73040 1.00000 0.04500 O3 0.19570 0.14540 0.56870 1.00000 0.04300 O4 0.18960 0.07000 0.42600 1.00000 0.04700 O5 0.11840 0.03160 0.27310 1.00000 0.04900 O6 0.08990 0.25000 0.87360 1.00000 0.03600 O7 0.00000 0.17550 0.80310 1.00000 0.04300 O8 0.00000 0.02540 0.19610 1.00000 0.04800 O9 0.19730 0.03900 0.62300 1.00000 0.06000 O10 0.09800 0.14580 0.93420 1.00000 0.04900 O11 0.09440 0.07210 0.08280 1.00000 0.05200 O12 0.20020 0.08260 0.97150 1.00000 0.08200 O13 0.09610 0.03860 0.88590 1.00000 0.05800 O14 0.25000 0.17580 0.75000 1.00000 0.05200 O15 0.25000 -0.04010 0.75000 1.00000 0.05500 Wat1 0.00000 0.17900 0.11600 0.35000 0.12800 Wat2 0.19100 0.16200 0.20900 0.29000 0.10800 Wat3 0.19100 0.25000 0.04500 0.34000 0.10500 Wat4 0.10300 0.15800 0.40600 0.26000 0.10500 Wat5 0.00000 0.17200 0.57800 0.28000 0.10000 Wat6 0.00000 0.03200 0.40300 0.33600 0.10400 Wat7 0.06900 0.12300 0.40000 0.35000 0.09800 Wat8 0.05500 0.07810 0.61800 0.34000 0.10200 Wat9 0.15500 0.25000 0.12300 0.38600 0.05800 Wat10 0.12500 0.25000 0.10800 0.27000 0.12100 Wat11 0.19400 0.25000 0.14000 0.22000 0.14300 Wat12 0.20000 0.25000 0.12200 0.28000 0.08900 Wat13 0.00000 0.10300 0.39500 0.24000 0.10400 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 0.02800 0.02200 0.02600 -0.00040 0.00110 -0.00220 Si1 0.02800 0.02200 0.02600 -0.00040 0.00110 -0.00220 Al2 0.03100 0.03000 0.02000 0.00030 -0.00160 -0.00090 Si2 0.03100 0.03000 0.02000 0.00030 -0.00160 -0.00090 Al3 0.02700 0.01900 0.02900 0.00060 0.00000 0.00130 Si3 0.02700 0.01900 0.02900 0.00060 0.00000 0.00130 Al4 0.02600 0.03000 0.02100 0.00020 0.00070 0.00100 Si4 0.02600 0.03000 0.02100 0.00020 0.00070 0.00100 Al5 0.02800 0.02700 0.02500 -0.00110 0.00070 -0.00360 Si5 0.02800 0.02700 0.02500 -0.00110 0.00070 -0.00360 Al6 0.02900 0.02400 0.02700 -0.00060 -0.00010 0.00460 Si6 0.02900 0.02400 0.02700 -0.00060 -0.00010 0.00460 O1 0.06000 0.02500 0.03300 0.00000 0.00400 0.00000 O2 0.04600 0.04100 0.04600 -0.00400 0.01300 -0.00500 O3 0.06000 0.03200 0.03500 0.00500 0.00200 -0.00500 O4 0.06100 0.04500 0.03400 0.00300 -0.00800 -0.00900 O5 0.03600 0.07000 0.03800 0.00000 -0.00900 -0.00700 O6 0.04300 0.02400 0.03900 0.00000 -0.00500 0.00000 O7 0.02500 0.04300 0.06100 0.00000 0.00000 -0.01100 O8 0.02700 0.07500 0.04100 0.00000 0.00000 0.00300 O9 0.10200 0.03800 0.03900 -0.00600 0.01200 0.00700 O10 0.07300 0.03000 0.04100 0.00600 -0.00700 0.00700 O11 0.07300 0.04300 0.03700 -0.00300 0.01600 0.00700 O12 0.02700 0.10800 0.10900 0.00000 0.00200 0.04000 O13 0.09300 0.03200 0.04800 -0.00600 -0.01100 -0.01000 O14 0.04600 0.05500 0.05300 0.00000 -0.02000 0.00000 O15 0.04600 0.07200 0.04500 0.00000 -0.01000 0.00000