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, T = 150 C ; _database_code_amcsd 0003580 _chemical_formula_sum '(Al2.1 Si9.9) O25.31 Ca.67 H2.62' _cell_length_a 20.299 _cell_length_b 23.746 _cell_length_c 12.814 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6176.605 _exptl_crystal_density_diffrn 1.654 _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 0.18772 0.18509 0.67300 0.22000 0.03480 Si1 0.18772 0.18509 0.67300 0.78000 0.03480 Al2 0.18924 0.02419 0.33000 0.30000 0.03700 Si2 0.18924 0.02419 0.33000 0.70000 0.03700 Al3 0.07707 0.18423 0.83810 0.23000 0.03580 Si3 0.07707 0.18423 0.83810 0.77000 0.03580 Al4 0.07787 0.02185 0.16280 0.23000 0.03390 Si4 0.07787 0.02185 0.16280 0.77000 0.03390 Al5 0.21928 0.08334 0.53820 0.04000 0.03380 Si5 0.21928 0.08334 0.53820 0.96000 0.03380 Al6 0.12439 0.08374 0.96240 0.03000 0.03520 Si6 0.12439 0.08374 0.96240 0.97000 0.03520 O1 0.18270 0.25000 0.63400 1.00000 0.05500 O2 0.11900 0.16660 0.73330 1.00000 0.05500 O3 0.19480 0.14530 0.57060 1.00000 0.06000 O4 0.19220 0.07100 0.42280 1.00000 0.05900 O5 0.11700 0.03150 0.27260 1.00000 0.06500 O6 0.08800 0.25000 0.86670 1.00000 0.05800 O7 0.00000 0.16960 0.80970 1.00000 0.06300 O8 0.00000 0.02610 0.19150 1.00000 0.07100 O9 0.18690 0.03930 0.61890 1.00000 0.07300 O10 0.10200 0.14670 0.93670 1.00000 0.06200 O11 0.09850 0.06780 0.07560 1.00000 0.07100 O12 0.20290 0.07780 0.95800 1.00000 0.09100 O13 0.09250 0.04270 0.87590 1.00000 0.06800 O14 0.25000 0.17560 0.75000 1.00000 0.06400 O15 0.25000 -0.03200 0.75000 1.00000 0.07300 Ca1 0.07170 0.07870 0.67670 0.27800 0.06800 Ca2 0.00000 0.02780 0.36900 0.03100 0.05900 Ca3 0.00000 0.14530 0.08650 0.08300 0.08300 Wat1 0.03800 0.07700 0.63900 0.31000 0.11500 Wat2 0.29700 0.22600 0.49300 0.14000 0.10900 Wat3 0.05100 0.07900 0.48300 0.16000 0.12600 Wat4 0.00000 0.15100 0.58800 0.09000 0.12300 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 0.02780 0.03920 -0.00040 0.00420 -0.00320 Si1 0.03730 0.02780 0.03920 -0.00040 0.00420 -0.00320 Al2 0.04070 0.03930 0.03090 0.00120 -0.00490 -0.00140 Si2 0.04070 0.03930 0.03090 0.00120 -0.00490 -0.00140 Al3 0.03340 0.02840 0.04540 0.00070 0.00240 0.00380 Si3 0.03340 0.02840 0.04540 0.00070 0.00240 0.00380 Al4 0.03240 0.03820 0.03110 0.00160 -0.00090 0.00270 Si4 0.03240 0.03820 0.03110 0.00160 -0.00090 0.00270 Al5 0.03510 0.03220 0.03410 -0.00160 0.00020 -0.00610 Si5 0.03510 0.03220 0.03410 -0.00160 0.00020 -0.00610 Al6 0.03490 0.03250 0.03800 -0.00210 -0.00220 0.00600 Si6 0.03490 0.03250 0.03800 -0.00210 -0.00220 0.00600 O1 0.08100 0.03200 0.05000 0.00000 0.00300 0.00000 O2 0.04900 0.05200 0.06200 -0.00400 0.01500 -0.00500 O3 0.08500 0.04200 0.05200 0.01300 0.00000 -0.01700 O4 0.08000 0.05100 0.04400 0.00200 -0.01500 -0.01100 O5 0.05700 0.08600 0.05200 0.00800 -0.01600 -0.01100 O6 0.07500 0.02900 0.06900 0.00000 0.00400 0.00000 O7 0.03300 0.06200 0.09200 0.00000 0.00000 0.00600 O8 0.03000 0.09000 0.09100 0.00000 0.00000 -0.01700 O9 0.11300 0.05100 0.05300 -0.01300 0.01500 0.00300 O10 0.09500 0.03500 0.05400 0.00900 -0.00900 0.00600 O11 0.10300 0.06100 0.04700 -0.00500 0.01400 0.01700 O12 0.04000 0.12200 0.11100 -0.00200 -0.00300 0.02800 O13 0.08700 0.04700 0.06800 -0.01000 -0.00400 -0.01400 O14 0.05500 0.05500 0.08100 0.00000 -0.02100 0.00000 O15 0.05500 0.11000 0.05300 0.00000 -0.01500 0.00000 Ca1 0.07500 0.04800 0.08000 -0.00900 -0.01800 0.00500