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: Wat represents an unknown distribution across the Wat sites of [Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001,Wat8.06] Note: Reported occupancies are discrepant with reported formula. Sample: BOG-RT, T = 25 C ; _database_code_amcsd 0003579 _chemical_formula_sum '(Al2.42 Si9.58) O30.36 H12.72' _cell_length_a 20.291 _cell_length_b 23.840 _cell_length_c 12.807 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6195.226 _exptl_crystal_density_diffrn 1.786 _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 0.18888 0.18535 0.67190 0.24000 0.02520 Si1 0.18888 0.18535 0.67190 0.76000 0.02520 Al2 0.19034 0.02428 0.32980 0.33000 0.02760 Si2 0.19034 0.02428 0.32980 0.67000 0.02760 Al3 0.07700 0.18526 0.83550 0.26000 0.02500 Si3 0.07700 0.18526 0.83550 0.74000 0.02500 Al4 0.07744 0.02186 0.16450 0.26000 0.02570 Si4 0.07744 0.02186 0.16450 0.74000 0.02570 Al5 0.22159 0.08334 0.53830 0.07000 0.02570 Si5 0.22159 0.08334 0.53830 0.93000 0.02570 Al6 0.12247 0.08391 0.96600 0.05000 0.02500 Si6 0.12247 0.08391 0.96600 0.95000 0.02500 O1 0.18870 0.25000 0.62880 1.00000 0.03900 O2 0.11910 0.17130 0.72970 1.00000 0.04400 O3 0.19620 0.14560 0.56860 1.00000 0.04400 O4 0.18970 0.07030 0.42540 1.00000 0.04800 O5 0.11830 0.03210 0.27270 1.00000 0.04800 O6 0.08990 0.25000 0.87370 1.00000 0.03500 O7 0.00000 0.17550 0.80340 1.00000 0.04300 O8 0.00000 0.02580 0.19460 1.00000 0.04800 O9 0.19600 0.03880 0.62210 1.00000 0.05900 O10 0.09860 0.14570 0.93380 1.00000 0.04800 O11 0.09500 0.07210 0.08200 1.00000 0.05200 O12 0.20050 0.08190 0.97020 1.00000 0.07800 O13 0.09520 0.03850 0.88590 1.00000 0.05800 O14 0.25000 0.17520 0.75000 1.00000 0.05100 O15 0.25000 -0.03950 0.75000 1.00000 0.05400 Wat1 0.00000 0.17900 0.10800 0.48000 0.14400 Wat2 0.19000 0.16200 0.20700 0.42000 0.10100 Wat3 0.19400 0.25000 0.04500 0.47000 0.11000 Wat4 0.11000 0.16500 0.40300 0.38000 0.13100 Wat5 0.00000 0.16400 0.59200 0.36000 0.11300 Wat6 0.00000 0.03000 0.41000 0.42000 0.13700 Wat7 0.07100 0.12400 0.40200 0.36000 0.10900 Wat8 0.05000 0.07600 0.61900 0.40000 0.14000 Wat9 0.15300 0.25000 0.23500 0.32000 0.05700 Wat10 0.13000 0.25000 0.08200 0.37000 0.14400 Wat11 0.20800 0.25000 0.40500 0.21000 0.12500 Wat12 0.19700 0.25000 0.23300 0.37000 0.09100 Wat13 0.00000 0.08600 0.41400 0.24000 0.10300 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 0.02670 0.02000 0.02840 -0.00070 0.00240 -0.00200 Si1 0.02670 0.02000 0.02840 -0.00070 0.00240 -0.00200 Al2 0.03000 0.02950 0.02220 0.00030 -0.00200 -0.00140 Si2 0.03000 0.02950 0.02220 0.00030 -0.00200 -0.00140 Al3 0.02640 0.01900 0.02950 0.00050 0.00020 0.00100 Si3 0.02640 0.01900 0.02950 0.00050 0.00020 0.00100 Al4 0.02500 0.02850 0.02320 0.00050 0.00050 0.00050 Si4 0.02500 0.02850 0.02320 0.00050 0.00050 0.00050 Al5 0.02600 0.02400 0.02620 -0.00050 0.00070 -0.00320 Si5 0.02600 0.02400 0.02620 -0.00050 0.00070 -0.00320 Al6 0.02500 0.02300 0.02620 -0.00070 0.00000 0.00470 Si6 0.02500 0.02300 0.02620 -0.00070 0.00000 0.00470 O1 0.06200 0.01900 0.03577 0.00000 0.00593 0.00000 O2 0.04400 0.04100 0.04600 -0.00200 0.01000 -0.00400 O3 0.05700 0.03200 0.04100 0.00600 0.00000 -0.00600 O4 0.06500 0.04600 0.03300 0.00100 -0.00600 -0.00900 O5 0.03800 0.06700 0.03800 0.00000 -0.00600 -0.00600 O6 0.04200 0.02300 0.03829 0.00000 -0.00304 0.00000 O7 0.02700 0.04400 0.05500 0.00000 0.00000 -0.01000 O8 0.03100 0.07000 0.04100 0.00000 0.00000 0.00300 O9 0.09900 0.03700 0.03900 -0.00500 0.01400 0.00800 O10 0.07100 0.02900 0.04200 0.00200 -0.00500 0.00600 O11 0.07300 0.04400 0.03700 -0.00400 0.01600 0.00900 O12 0.02500 0.09900 0.11000 -0.00200 0.00000 0.03900 O13 0.09600 0.03200 0.04500 -0.00500 -0.01600 -0.01000 O14 0.04900 0.04800 0.05300 0.00000 -0.01900 0.00000 O15 0.04600 0.07100 0.04300 0.00000 -0.00500 0.00000