#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001617.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9001617 loop_ _publ_author_name 'Gunter, M. E.' 'Armbruster, T.' 'Kohler, T.' 'Knowles, C. R.' _publ_section_title ; Crystal structure and optical properties of Na- and Pb-exchanged heulandite-group zeolites Sample: Na-exchanged Atomic parameters from ICSD ; _journal_name_full 'American Mineralogist' _journal_page_first 675 _journal_page_last 682 _journal_volume 79 _journal_year 1994 _chemical_formula_sum 'Al4.446 H10.96 Na3.6 O48.96 Si13.554' _chemical_name_mineral Heulandite-Na _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.14 _cell_angle_gamma 90 _cell_length_a 17.767 _cell_length_b 17.977 _cell_length_c 7.422 _cell_volume 2128.106 _exptl_crystal_density_diffrn 2.150 _cod_original_formula_sum 'Na3.6 (Si13.554 Al4.446) O48.96 H10.96' _cod_database_code 9001617 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 0.17260 0.00000 0.68900 0.80000 0.13045 Na2 0.53920 0.00000 0.24300 0.84000 0.09246 Na3 0.28390 0.00000 0.02900 0.16000 0.20391 Si1 0.17880 0.16980 0.09580 0.75300 0.01887 Al1 0.17880 0.16980 0.09580 0.24700 0.01887 Si2 0.28640 0.08920 0.49490 0.75300 0.01938 Al2 0.28640 0.08920 0.49490 0.24700 0.01938 Si3 0.29050 0.30980 0.28260 0.75300 0.01925 Al3 0.29050 0.30980 0.28260 0.24700 0.01925 Si4 0.06730 0.29780 0.41710 0.75300 0.01925 Al4 0.06730 0.29780 0.41710 0.24700 0.01925 Si5 0.00000 0.21650 0.00000 0.75300 0.02026 Al5 0.00000 0.21650 0.00000 0.24700 0.02026 O1 0.30260 0.00000 0.53700 1.00000 0.03040 O2 0.23410 0.11970 0.61820 1.00000 0.04091 O3 0.18790 0.15560 0.89100 1.00000 0.05066 O4 0.23110 0.10330 0.24980 1.00000 0.03534 O5 0.00000 0.32180 0.50000 1.00000 0.04813 O6 0.08070 0.16090 0.04930 1.00000 0.03584 O7 0.37370 0.26860 0.44920 1.00000 0.04268 O8 0.01450 0.27090 0.18620 1.00000 0.04306 O9 0.21230 0.25210 0.18750 1.00000 0.03711 O10 0.11990 0.37190 0.42120 1.00000 0.03787 O-H11 0.28390 0.00000 0.02900 0.68000 0.20391 O-H12 0.50000 0.00000 0.50000 1.00000 0.17225 O-H13 0.42200 0.08140 0.03500 1.00000 0.16591 O-H14 0.07400 0.00000 0.04000 0.56000 0.34069 O-H15 0.08200 0.00000 0.27100 1.00000 0.32169 O-H16 0.07200 -0.02900 0.75800 0.37000 0.14996 O17 0.00000 0.10000 0.50000 1.00000 0.28117