#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001393.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_9001393 loop_ _publ_author_name 'Armbruster T' 'Gunter M E' _publ_section_title ; Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon, U.S.A.: A single-crystal X-ray study at 100K sample name: dehyd2 ; _journal_name_full 'American Mineralogist' _journal_page_first 1872 _journal_page_last 1883 _journal_volume 76 _journal_year 1991 _chemical_formula_sum 'Na1.64 Ca.772 K.1 Mg.05 (Al4.08 Si13.92) O44.82 H22.02' _chemical_name_mineral Clinoptilolite-Na _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.84 _cell_angle_gamma 90 _cell_length_a 17.607 _cell_length_b 17.692 _cell_length_c 7.412 _cell_volume 2060.129 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 -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 Na1 0.13800 0.00000 0.67000 0.12000 0.05003 Na1* 0.18380 0.00000 0.72630 0.70000 0.06586 Ca2 0.46630 0.00000 0.76260 0.38600 0.03293 K3 0.74300 0.00000 0.05700 0.05000 0.01393 Mg4 0.00000 0.00000 0.50000 0.05000 0.05003 Al1 0.17980 0.16754 0.09370 0.21000 0.01249 Si1 0.17980 0.16754 0.09370 0.79000 0.01249 Al2 0.29307 0.09038 0.50500 0.39000 0.01293 Si2 0.29307 0.09038 0.50500 0.61000 0.01293 Al3 0.28906 0.31107 0.27830 0.18000 0.01253 Si3 0.28906 0.31107 0.27830 0.82000 0.01253 Al4 0.06393 0.29480 0.40880 0.16000 0.01292 Si4 0.06393 0.29480 0.40880 0.84000 0.01292 Al5 0.00000 0.20784 0.00000 0.16000 0.01254 Si5 0.00000 0.20784 0.00000 0.84000 0.01254 O1 0.31060 0.00000 0.54960 1.00000 0.03711 O2 0.23660 0.11820 0.62060 1.00000 0.03584 O3 0.18280 0.14890 -0.11860 1.00000 0.02913 O4 0.24340 0.10780 0.25920 1.00000 0.02444 O5 0.00000 0.32080 0.50000 1.00000 0.03977 O6 0.08290 0.15360 0.06410 1.00000 0.02039 O7 0.36780 0.26600 0.45060 1.00000 0.04066 O8 0.00810 0.26130 0.18440 1.00000 0.02976 O9 0.20790 0.25480 0.16200 1.00000 0.02001 O10 0.11010 0.37210 0.38990 1.00000 0.02824 O-H11 0.21850 0.50000 -0.00600 1.00000 0.08106 O-H12 0.07410 0.00000 0.87300 0.40000 0.07346 O-H13 0.07570 0.41500 0.95910 0.58000 0.10259 O-H13' 0.05300 0.50000 0.95200 0.43000 0.23177 O-H14 0.00000 0.50000 0.50000 1.00000 0.09879 O-H15 -0.02400 0.09500 0.50100 0.06000 0.05003 O-H16 0.09200 0.00000 0.30700 0.24000 0.06079 O-H16' 0.42200 0.53700 0.60300 0.17000 0.13678 O-H17 0.05900 0.03500 0.66900 0.07000 0.05003 O-H18 0.10600 0.00000 0.11400 0.08000 0.05003