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-500, T = 500 C ; _database_code_amcsd 0003582 _chemical_formula_sum '(Al.357 Si1.643) O4 Ca.16' _cell_length_a 20.041 _cell_length_b 23.814 _cell_length_c 12.869 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6141.812 _exptl_crystal_density_diffrn 1.638 _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 0.18720 0.18501 0.67460 0.22000 0.04270 Si1 0.18720 0.18501 0.67460 0.78000 0.04270 Al2 0.18952 0.02465 0.33050 0.30000 0.04557 Si2 0.18952 0.02465 0.33050 0.70000 0.04557 Al3 0.07665 0.18452 0.84040 0.24000 0.04630 Si3 0.07665 0.18452 0.84040 0.76000 0.04630 Al4 0.07831 0.01987 0.16330 0.23000 0.04420 Si4 0.07831 0.01987 0.16330 0.77000 0.04420 Al5 0.21889 0.08420 0.53760 0.04000 0.04480 Si5 0.21889 0.08420 0.53760 0.96000 0.04480 Al6 0.12373 0.08518 0.96690 0.04000 0.04830 Si6 0.12373 0.08518 0.96690 0.96000 0.04830 O1 0.18410 0.25000 0.64050 1.00000 0.06700 O2 0.12080 0.16600 0.73880 1.00000 0.07200 O3 0.19240 0.14420 0.57400 1.00000 0.07200 O4 0.19050 0.06850 0.42660 1.00000 0.07200 O5 0.11810 0.02800 0.27200 1.00000 0.07700 O6 0.08680 0.25000 0.86660 1.00000 0.07600 O7 0.00000 0.16870 0.80870 1.00000 0.07500 O8 0.00000 0.01940 0.19030 1.00000 0.08700 O9 0.19480 0.04000 0.62470 1.00000 0.10000 O10 0.09910 0.14650 0.93940 1.00000 0.08000 O11 0.09660 0.06620 0.07740 1.00000 0.08100 O12 0.20270 0.08290 0.96410 1.00000 0.11500 O13 0.09670 0.04360 0.87760 1.00000 0.08800 O14 0.25000 0.17160 0.75000 1.00000 0.07900 O15 0.25000 -0.03440 0.75000 1.00000 0.08800 Ca1 0.07720 0.08030 0.70430 0.24300 0.09800 Ca2 0.00000 0.08580 0.75320 0.12000 0.11000 Ca3 0.00000 0.12670 0.05500 0.02300 0.06600 Ca4 0.19290 0.07890 0.77790 0.16600 0.07400 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 0.04750 0.03630 0.04410 0.00090 0.00120 -0.00540 Si1 0.04750 0.03630 0.04410 0.00090 0.00120 -0.00540 Al2 0.04870 0.05190 0.03590 0.00240 -0.00510 -0.00270 Si2 0.04870 0.05190 0.03590 0.00240 -0.00510 -0.00270 Al3 0.04050 0.03710 0.06130 0.00230 0.00610 0.00730 Si3 0.04050 0.03710 0.06130 0.00230 0.00610 0.00730 Al4 0.03800 0.05330 0.04100 -0.00030 0.00090 0.00130 Si4 0.03800 0.05330 0.04100 -0.00030 0.00090 0.00130 Al5 0.04680 0.04510 0.04220 -0.00240 0.00020 -0.00800 Si5 0.04680 0.04510 0.04220 -0.00240 0.00020 -0.00800 Al6 0.04890 0.04590 0.04990 -0.00420 -0.00440 0.00810 Si6 0.04890 0.04590 0.04990 -0.00420 -0.00440 0.00810 O1 0.09400 0.03600 0.06900 0.00000 0.00400 0.00000 O2 0.06800 0.06700 0.08000 -0.00700 0.02400 -0.00700 O3 0.09500 0.05700 0.06300 0.01200 -0.00100 -0.02100 O4 0.09200 0.07000 0.05300 0.00400 -0.01400 -0.02100 O5 0.06400 0.10600 0.05900 0.00300 -0.01800 -0.00600 O6 0.09500 0.03700 0.09400 0.00000 0.00400 0.00000 O7 0.03700 0.08100 0.10400 0.00000 0.00000 0.00200 O8 0.04600 0.11700 0.09800 0.00000 0.00000 -0.00600 O9 0.17000 0.06200 0.06800 -0.02100 0.01700 0.01000 O10 0.11300 0.05000 0.07500 0.00600 -0.01000 0.01600 O11 0.10400 0.07700 0.06100 -0.00600 0.01500 0.02100 O12 0.04100 0.16800 0.13300 -0.00500 -0.00600 0.03600 O13 0.12200 0.06400 0.07700 -0.01800 -0.00700 -0.01300 O14 0.06800 0.08400 0.08400 0.00000 -0.03300 0.00000 O15 0.06400 0.13500 0.06400 0.00000 -0.02000 0.00000 Ca1 0.14700 0.06300 0.08400 -0.01000 -0.03600 0.00300