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-150-R, T = 150 C ; _database_code_amcsd 0003583 _chemical_formula_sum '(Al2.14 Si9.86) O25.44 Ca.675 H2.88' _cell_length_a 20.087 _cell_length_b 23.800 _cell_length_c 12.805 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6121.694 _exptl_crystal_density_diffrn 1.674 _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 0.18746 0.18525 0.67320 0.23000 0.03500 Si1 0.18746 0.18525 0.67320 0.77000 0.03500 Al2 0.18913 0.02434 0.33000 0.31000 0.03750 Si2 0.18913 0.02434 0.33000 0.69000 0.03750 Al3 0.07719 0.18446 0.83890 0.24000 0.03570 Si3 0.07719 0.18446 0.83890 0.76000 0.03570 Al4 0.07795 0.02185 0.16300 0.22000 0.03400 Si4 0.07795 0.02185 0.16300 0.78000 0.03400 Al5 0.21920 0.08338 0.53920 0.06000 0.03510 Si5 0.21920 0.08338 0.53920 0.94000 0.03510 Al6 0.12437 0.08371 0.96140 0.01000 0.03630 Si6 0.12437 0.08371 0.96140 0.99000 0.03630 O1 0.18220 0.25000 0.63470 1.00000 0.05300 O2 0.11910 0.16640 0.73410 1.00000 0.05400 O3 0.19420 0.14480 0.57140 1.00000 0.06100 O4 0.19270 0.07040 0.42370 1.00000 0.06000 O5 0.11650 0.03160 0.27290 1.00000 0.06500 O6 0.08850 0.25000 0.86680 1.00000 0.05800 O7 0.00000 0.17020 0.80950 1.00000 0.06100 O8 0.00000 0.02650 0.19060 1.00000 0.07200 O9 0.18630 0.03950 0.62100 1.00000 0.07500 O10 0.10190 0.14630 0.93740 1.00000 0.06000 O11 0.09950 0.06670 0.07490 1.00000 0.07100 O12 0.20260 0.07820 0.95580 1.00000 0.09200 O13 0.09250 0.04300 0.87410 1.00000 0.06800 O14 0.25000 0.17610 0.75000 1.00000 0.06200 O15 0.25000 -0.03280 0.75000 1.00000 0.07300 Ca1 0.07270 0.07910 0.67670 0.28900 0.07100 Ca2 0.00000 0.01610 0.37700 0.03400 0.08500 Ca3 0.00000 0.14200 0.08700 0.06300 0.08100 Wat1 0.03900 0.07800 0.64400 0.38000 0.13400 Wat2 0.30100 0.21800 0.51400 0.12000 0.09700 Wat3 0.05000 0.07800 0.49100 0.19000 0.12700 Wat4 0.00000 0.13800 0.58900 0.06000 0.10100 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 0.03730 0.02860 0.03900 0.00040 0.00400 -0.00330 Si1 0.03730 0.02860 0.03900 0.00040 0.00400 -0.00330 Al2 0.04200 0.03940 0.03080 0.00160 -0.00620 -0.00180 Si2 0.04200 0.03940 0.03080 0.00160 -0.00620 -0.00180 Al3 0.03260 0.02770 0.04660 0.00210 0.00180 0.00370 Si3 0.03260 0.02770 0.04660 0.00210 0.00180 0.00370 Al4 0.03140 0.03800 0.03240 0.00110 -0.00020 0.00220 Si4 0.03140 0.03800 0.03240 0.00110 -0.00020 0.00220 Al5 0.03580 0.03410 0.03510 -0.00200 0.00040 -0.00650 Si5 0.03580 0.03410 0.03510 -0.00200 0.00040 -0.00650 Al6 0.03710 0.03300 0.03860 -0.00210 -0.00220 0.00650 Si6 0.03710 0.03300 0.03860 -0.00210 -0.00220 0.00650 O1 0.07900 0.02800 0.05000 0.00000 0.00400 0.00000 O2 0.04700 0.05300 0.05900 -0.00400 0.01200 -0.00600 O3 0.08500 0.04200 0.05400 0.01400 -0.00100 -0.01700 O4 0.08300 0.05200 0.04300 0.00100 -0.01700 -0.01400 O5 0.06100 0.08400 0.05000 0.01200 -0.01600 -0.00900 O6 0.07700 0.02900 0.06500 0.00000 0.00200 0.00000 O7 0.02700 0.06900 0.08700 0.00000 0.00000 0.01200 O8 0.03400 0.08800 0.09300 0.00000 0.00000 -0.02200 O9 0.11600 0.05000 0.05700 -0.01400 0.01700 0.00400 O10 0.08900 0.03400 0.05500 0.00500 -0.00900 0.00700 O11 0.10300 0.06100 0.04700 -0.00600 0.01600 0.01700 O12 0.03800 0.11800 0.11700 -0.00100 -0.00100 0.02500 O13 0.08800 0.04600 0.06800 -0.01000 -0.00500 -0.01200 O14 0.05100 0.05500 0.08000 0.00000 -0.01600 0.00000 O15 0.05600 0.10700 0.05400 0.00000 -0.01000 0.00000 Ca1 0.08000 0.04500 0.08600 -0.00600 -0.01300 0.00800