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-350, T = 350 C ; _database_code_amcsd 0003581 _chemical_formula_sum '(Al2.12 Si9.88) O24 Ca.971' _cell_length_a 20.053 _cell_length_b 23.838 _cell_length_c 12.850 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6142.601 _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 0.18703 0.18526 0.67450 0.23000 0.03810 Si1 0.18703 0.18526 0.67450 0.77000 0.03810 Al2 0.18929 0.02486 0.33010 0.31000 0.04130 Si2 0.18929 0.02486 0.33010 0.69000 0.04130 Al3 0.07692 0.18450 0.84100 0.23000 0.04120 Si3 0.07692 0.18450 0.84100 0.77000 0.04120 Al4 0.07832 0.02062 0.16300 0.20000 0.03910 Si4 0.07832 0.02062 0.16300 0.80000 0.03910 Al5 0.21870 0.08387 0.53900 0.05000 0.04070 Si5 0.21870 0.08387 0.53900 0.95000 0.04070 Al6 0.12429 0.08451 0.96390 0.04000 0.04430 Si6 0.12429 0.08451 0.96390 0.96000 0.04430 O1 0.18230 0.25000 0.63860 1.00000 0.05800 O2 0.12000 0.16550 0.73830 1.00000 0.06300 O3 0.19220 0.14390 0.57410 1.00000 0.06600 O4 0.19160 0.06900 0.42630 1.00000 0.06700 O5 0.11760 0.03010 0.27150 1.00000 0.07200 O6 0.08730 0.25000 0.86710 1.00000 0.06600 O7 0.00000 0.16890 0.81040 1.00000 0.06800 O8 0.00000 0.02210 0.18820 1.00000 0.08500 O9 0.19020 0.03980 0.62430 1.00000 0.08700 O10 0.10070 0.14650 0.93920 1.00000 0.07100 O11 0.09870 0.06500 0.07430 1.00000 0.07800 O12 0.20300 0.08060 0.95880 1.00000 0.10600 O13 0.09500 0.04390 0.87350 1.00000 0.07800 O14 0.25000 0.17450 0.75000 1.00000 0.07100 O15 0.25000 -0.03390 0.75000 1.00000 0.07900 Ca1 0.07850 0.07970 0.69560 0.28400 0.08400 Ca2 0.00000 0.08590 0.74560 0.13500 0.11500 Ca3 0.00000 0.13880 0.07290 0.02800 0.07000 Ca3b 0.00000 0.08620 -0.04690 0.02200 0.06200 Ca4 0.19440 0.08070 0.78310 0.10900 0.06900 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 0.04190 0.03190 0.04040 0.00130 0.00090 -0.00400 Si1 0.04190 0.03190 0.04040 0.00130 0.00090 -0.00400 Al2 0.04600 0.04580 0.03190 0.00250 -0.00370 -0.00330 Si2 0.04600 0.04580 0.03190 0.00250 -0.00370 -0.00330 Al3 0.03670 0.03220 0.05470 0.00200 0.00460 0.00660 Si3 0.03670 0.03220 0.05470 0.00200 0.00460 0.00660 Al4 0.03390 0.04630 0.03680 0.00000 0.00000 0.00080 Si4 0.03390 0.04630 0.03680 0.00000 0.00000 0.00080 Al5 0.04390 0.03960 0.03830 -0.00300 0.00020 -0.00790 Si5 0.04390 0.03960 0.03830 -0.00300 0.00020 -0.00790 Al6 0.04620 0.04040 0.04600 -0.00380 -0.00420 0.00750 Si6 0.04620 0.04040 0.04600 -0.00380 -0.00420 0.00750 O1 0.08200 0.03400 0.05600 0.00000 0.00200 0.00000 O2 0.06100 0.05800 0.07000 -0.00600 0.01900 -0.00400 O3 0.08700 0.05200 0.05700 0.01100 0.00000 -0.02000 O4 0.08800 0.06100 0.05000 0.00200 -0.01400 -0.01700 O5 0.06000 0.09800 0.05700 0.00700 -0.01700 -0.00800 O6 0.08100 0.03400 0.08300 0.00000 0.00200 0.00000 O7 0.03200 0.07600 0.09400 0.00000 0.00000 0.00000 O8 0.03900 0.11400 0.10000 0.00000 0.00000 -0.02100 O9 0.14200 0.05700 0.06000 -0.01900 0.01400 0.00900 O10 0.10400 0.04200 0.06400 0.00400 -0.00700 0.01100 O11 0.10500 0.07100 0.05600 -0.00400 0.01500 0.02400 O12 0.04100 0.14800 0.12800 -0.00400 -0.01100 0.03600 O13 0.10400 0.05500 0.07300 -0.02000 -0.00400 -0.01400 O14 0.06100 0.07400 0.07700 0.00000 -0.02700 0.00000 O15 0.05900 0.12000 0.05600 0.00000 -0.01900 0.00000 Ca1 0.12400 0.05500 0.07200 -0.01200 -0.02000 0.00300