#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001394.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_9001394 _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: dehyd3 ; _chemical_formula_sum 'Na1.56 Ca.66 K.36 (Al4.08 Si13.92) O43.96 H11.12' _cell_length_a 17.576 _cell_length_b 17.580 _cell_length_c 7.403 _cell_angle_alpha 90 _cell_angle_beta 116.97 _cell_angle_gamma 90 _cell_volume 2038.653 _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* 0.19140 0.00000 0.75170 0.66000 0.04813 Na1* 0.25400 0.00000 0.84300 0.12000 0.05003 Ca2 0.46970 0.00000 0.75770 0.33000 0.04053 K3 0.74470 0.00000 0.05900 0.18000 0.04167 Al1 0.18050 0.16570 0.09450 0.21000 0.01520 Si1 0.18050 0.16570 0.09450 0.79000 0.01520 Al2 0.29600 0.09030 0.50900 0.39000 0.01621 Si2 0.29600 0.09030 0.50900 0.61000 0.01621 Al3 0.28730 0.31210 0.27500 0.18000 0.01583 Si3 0.28730 0.31210 0.27500 0.82000 0.01583 Al4 0.06380 0.29170 0.40880 0.16000 0.01646 Si4 0.06380 0.29170 0.40880 0.84000 0.01646 Al5 0.00000 0.20450 0.00000 0.16000 0.01520 Si5 0.00000 0.20450 0.00000 0.84000 0.01520 O1 0.31600 0.00000 0.55580 1.00000 0.04686 O2 0.24060 0.11670 0.62790 1.00000 0.04635 O3 0.18530 0.14590 -0.11560 1.00000 0.03204 O4 0.24480 0.10720 0.26300 1.00000 0.02862 O5 0.00000 0.31660 0.50000 1.00000 0.05699 O6 0.08340 0.15060 0.06260 1.00000 0.02330 O7 0.36670 0.26840 0.44940 1.00000 0.04977 O8 0.00870 0.25800 0.18490 1.00000 0.03686 O9 0.20730 0.25380 0.15800 1.00000 0.02292 O10 0.10810 0.37010 0.38800 1.00000 0.03584 O-H11 0.20400 0.50000 -0.03300 0.72000 0.10765 O-H12 0.07890 0.00000 0.86800 0.47000 0.07346 O-H13 0.08000 0.41470 0.95300 0.62000 0.25584 O-H13' 0.02800 0.50000 0.93000 0.38000 0.24950 O-H14 0.00000 0.50000 0.50000 1.00000 0.15451 O-H15 0.05000 0.04000 0.56000 0.03000 0.05003 O-H16 0.09700 0.00000 0.33700 0.15000 0.07092 O-H16' 0.41800 0.53600 0.58000 0.17000 0.17478 O-H18 0.10800 0.00000 0.11900 0.12000 0.05003