#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001392.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_9001392 _chemical_name 'Clinoptilolite-Na' loop_ _publ_author_name 'Armbruster T' 'Gunter M E' _journal_name_full "American Mineralogist" _journal_volume 76 _journal_year 1991 _journal_page_first 1872 _journal_page_last 1883 _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: dehyd1 ; _chemical_formula_sum 'Na2.12 Ca.9 K.14 Mg.08 (Al4.08 Si13.92) O48.44 H20.77' _cell_length_a 17.628 _cell_length_b 17.902 _cell_length_c 7.403 _cell_angle_alpha 90 _cell_angle_beta 116.52 _cell_angle_gamma 90 _cell_volume 2090.393 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_Uiso_or_equiv Na1 0.14960 0.00000 0.66720 0.74000 0.03673 Na1* 0.18100 0.00000 0.68200 0.32000 0.03002 Ca2 0.45960 0.00000 0.80570 0.33000 0.01849 Ca21 0.46460 0.00000 0.74300 0.12000 0.03166 K3 0.74300 0.00000 0.07500 0.07000 0.02280 Mg4 0.00000 0.00000 0.50000 0.08000 0.05003 Al1 0.17953 0.17019 0.09710 0.21000 0.00933 Si1 0.17953 0.17019 0.09710 0.79000 0.00933 Al2 0.28884 0.08997 0.50110 0.39000 0.00975 Si2 0.28884 0.08997 0.50110 0.61000 0.00975 Al3 0.29244 0.30966 0.28450 0.18000 0.00941 Si3 0.29244 0.30966 0.28450 0.82000 0.00941 Al4 0.06395 0.29883 0.40900 0.16000 0.00998 Si4 0.06395 0.29883 0.40900 0.84000 0.00998 Al5 0.00000 0.21330 0.00000 0.16000 0.01026 Si5 0.00000 0.21330 0.00000 0.84000 0.01026 O1 0.30470 0.00000 0.54430 1.00000 0.02482 O2 0.23070 0.11970 0.61170 1.00000 0.02330 O3 0.18110 0.15460 -0.11790 1.00000 0.02419 O4 0.24000 0.10770 0.25450 1.00000 0.02166 O5 0.00000 0.32670 0.50000 1.00000 0.02584 O6 0.08250 0.15930 0.06770 1.00000 0.01748 O7 0.37290 0.26510 0.45320 1.00000 0.03052 O8 0.00680 0.26670 0.18310 1.00000 0.02343 O9 0.21050 0.25470 0.17640 1.00000 0.01900 O10 0.11470 0.37240 0.39380 1.00000 0.02178 O-H11 0.22390 0.50000 -0.00270 1.00000 0.04167 O-H12 0.08330 0.00000 0.87100 0.56000 0.16971 O-H13 0.07790 0.41930 0.96720 1.00000 0.05915 O-H14 0.00000 0.50000 0.50000 1.00000 0.07219 O-H15 -0.02640 0.08930 0.50900 0.33000 0.09246 O-H16 0.09400 0.00000 0.27600 0.70000 0.06713 O-H16' 0.42400 0.54200 0.64300 0.18000 0.09967 O-H17 0.05820 0.03930 0.70600 0.17000 0.04179 O-H18 0.04300 0.00000 0.08000 0.10000 0.05003