#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002902.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9002902 loop_ _publ_author_name 'Dobelin N' 'Armbruster T' _publ_section_title ; Stepwise dehydration of Sr-exchanged heulandite: A single-crystal X-ray study Note: fully hydrated at room temperature ; _journal_name_full 'American Mineralogist' _journal_page_first 527 _journal_page_last 533 _journal_volume 88 _journal_year 2003 _chemical_formula_sum 'Al4.5 H33.82 O48.88 Si13.5 Sr2.116' _[local]_cod_chemical_formula_sum_orig 'Sr2.116 (Si13.5 Al4.5) O48.88 H33.82' _chemical_name_mineral Heulandite-Sr _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90 _cell_angle_beta 116.627 _cell_angle_gamma 90 _cell_length_a 17.714 _cell_length_b 18.000 _cell_length_c 7.430 _cell_volume 2117.814 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,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 Sr1 0.15021 0.00000 0.67890 0.75900 0.02799 Sr2 0.85360 0.00000 0.34370 0.45700 0.03990 Sr3 0.46610 0.00000 0.81240 0.78000 0.01722 Sr4 0.47700 0.00000 0.75200 0.12000 0.03166 Si1 0.82240 0.82870 0.91260 0.75000 0.01368 Al1 0.82240 0.82870 0.91260 0.25000 0.01368 Si1* 0.17950 0.16957 0.09930 0.75000 0.01381 Al1* 0.17950 0.16957 0.09930 0.25000 0.01381 Si2 0.71440 0.91001 0.50900 0.75000 0.01558 Al2 0.71440 0.91001 0.50900 0.25000 0.01558 Si2* 0.28870 0.09057 0.50570 0.75000 0.01355 Al2* 0.28870 0.09057 0.50570 0.25000 0.01355 Si3 0.70590 0.69056 0.71900 0.75000 0.01343 Al3 0.70590 0.69056 0.71900 0.25000 0.01343 Si3* 0.29150 0.30856 0.28580 0.75000 0.01317 Al3* 0.29150 0.30856 0.28580 0.25000 0.01317 Si4 0.93610 0.70057 0.59210 0.75000 0.01431 Al4 0.93610 0.70057 0.59210 0.25000 0.01431 Si4* 0.06480 0.30095 0.41400 0.75000 0.01355 Al4* 0.06480 0.30095 0.41400 0.25000 0.01355 Si5 0.00230 0.78463 0.00690 0.75000 0.01456 Al5 0.00230 0.78463 0.00690 0.25000 0.01456 O1 0.70530 0.00000 0.47100 1.00000 0.03293 O1* 0.30600 0.00000 0.54900 1.00000 0.02026 O2 0.76860 0.87660 0.39280 1.00000 0.03546 O2* 0.22870 0.11860 0.61350 1.00000 0.02166 O3 0.81880 0.84550 0.12330 1.00000 0.02748 O3* 0.17870 0.15100 0.88130 1.00000 0.02571 O4 0.76630 0.89250 0.75430 1.00000 0.03065 O4* 0.24220 0.10940 0.25890 1.00000 0.01925 O5 0.99810 0.67310 0.49400 1.00000 0.03432 O6 0.91990 0.83720 0.94940 1.00000 0.02419 O6* 0.08390 0.16010 0.07950 1.00000 0.01710 O7 0.62400 0.73440 0.54840 1.00000 0.03166 O7* 0.36980 0.26320 0.45190 1.00000 0.03800 O8 0.99570 0.73580 0.81650 1.00000 0.02596 O8* 0.01160 0.27330 0.18380 1.00000 0.02926 O9 0.78850 0.74550 0.83060 1.00000 0.02254 O9* 0.21050 0.25470 0.17110 1.00000 0.02153 O10 0.88660 0.62700 0.61350 1.00000 0.01938 O10* 0.11850 0.37430 0.41060 1.00000 0.03293 Wat1 0.27890 0.00000 0.03000 1.00000 0.03926 Wat2 0.73360 0.00000 0.01000 1.00000 0.05699 Wat3 0.50810 0.00000 0.51300 1.00000 0.06206 Wat4 0.58940 0.91030 0.96600 1.00000 0.05446 Wat5 0.07990 0.00000 0.91000 0.84000 0.06079 Wat6 0.09850 0.00000 0.28600 0.87000 0.07346 Wat7 0.42290 0.07970 0.03900 0.97000 0.04433 Wat8 0.02180 0.08870 0.49000 0.76000 0.06206 Wat9 0.98300 0.09000 0.53100 0.35000 0.04939 Wat10 0.90900 0.00000 0.75700 0.69000 0.10132 Wat11 0.92100 0.00000 0.10800 0.71000 0.10385 Wat12 0.53700 0.00000 0.19900 0.43000 0.05003 Wat13 0.23900 0.00000 0.90300 0.18000 0.02913 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 Sr1 0.03190 0.02580 0.02880 0.00000 0.01570 0.00000 Sr2 0.05200 0.03100 0.04300 0.00000 0.02700 0.00000 Sr3 0.01510 0.01490 0.01500 0.00000 0.00040 0.00000 Sr4 0.03100 0.03200 0.03000 0.00000 0.01100 0.00000 Si1 0.01200 0.01720 0.01150 -0.00120 0.00510 0.00050 Al1 0.01200 0.01720 0.01150 -0.00120 0.00510 0.00050 Si1' 0.01330 0.01820 0.00930 0.00000 0.00450 0.00120 Al1' 0.01330 0.01820 0.00930 0.00000 0.00450 0.00120 Si2 0.02080 0.01320 0.01350 0.00130 0.00830 0.00010 Al2 0.02080 0.01320 0.01350 0.00130 0.00830 0.00010 Si2' 0.01310 0.01410 0.01200 -0.00020 0.00430 -0.00040 Al2' 0.01310 0.01410 0.01200 -0.00020 0.00430 -0.00040 Si3 0.01400 0.01600 0.01060 0.00100 0.00570 0.00120 Al3 0.01400 0.01600 0.01060 0.00100 0.00570 0.00120 Si3' 0.01510 0.01330 0.01090 0.00030 0.00560 0.00020 Al3' 0.01510 0.01330 0.01090 0.00030 0.00560 0.00020 Si4 0.01530 0.01610 0.01060 -0.00210 0.00500 0.00030 Al4 0.01530 0.01610 0.01060 -0.00210 0.00500 0.00030 Si4' 0.01310 0.01590 0.01050 0.00100 0.00430 0.00060 Al4' 0.01310 0.01590 0.01050 0.00100 0.00430 0.00060 Si5 0.01290 0.01780 0.01110 -0.00280 0.00370 0.00030 Al5 0.01290 0.01780 0.01110 -0.00280 0.00370 0.00030 O1 0.05200 0.01400 0.02800 0.00000 0.01300 0.00000 O1' 0.02600 0.01100 0.02000 0.00000 0.00500 0.00000 O2 0.05000 0.03000 0.04000 0.00200 0.03300 -0.00800 O2' 0.02100 0.02600 0.01900 -0.00200 0.01000 -0.00300 O3 0.04000 0.02900 0.02000 -0.01000 0.02000 -0.00600 O3' 0.02700 0.03800 0.01600 -0.01200 0.01400 -0.00500 O4 0.03300 0.02800 0.02100 0.00600 0.00400 0.00400 O4' 0.02000 0.02300 0.01600 0.00100 0.00800 -0.00100 O5 0.03800 0.04200 0.03400 -0.01400 0.02700 -0.00900 O6 0.02300 0.02500 0.02500 -0.00100 0.01200 -0.00400 O6' 0.01200 0.02000 0.01800 0.00100 0.00600 0.00300 O7 0.03700 0.03100 0.02400 0.01400 0.01000 0.01100 O7' 0.03100 0.03300 0.02900 0.00500 -0.00400 0.00700 O8 0.02000 0.03200 0.02200 -0.01100 0.00700 -0.01300 O8' 0.02900 0.03200 0.02000 0.00800 0.00500 -0.01000 O9 0.02300 0.02200 0.02400 -0.00700 0.01200 -0.00800 O9' 0.02000 0.02100 0.02300 -0.00400 0.01000 -0.00100 O10 0.01800 0.02300 0.01600 -0.00300 0.00700 0.00200 O10' 0.02700 0.01800 0.04600 -0.00600 0.00900 0.00200