#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001616.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_9001616 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: nonexchanged 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 Ca1.848 H12.38 K0.06 Na0.65 O48.38 Si13.554' _chemical_name_mineral Heulandite-Ca _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 116.39 _cell_angle_gamma 90 _cell_length_a 17.671 _cell_length_b 17.875 _cell_length_c 7.412 _cell_volume 2097.242 _exptl_crystal_density_diffrn 2.183 _[local]_cod_chemical_formula_sum_orig 'Na.65 Ca1.848 K.06 (Si13.554 Al4.446) O48.38 H12.38' _cod_database_code 9001616 _amcsd_database_code AMCSD#0001667 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 0.15490 0.00000 0.66660 0.22800 0.07979 Ca1 0.15490 0.00000 0.66660 0.44000 0.07979 Ca2 0.54020 0.00000 0.20310 0.48400 0.03470 K 0.27630 0.00000 0.01000 0.03000 0.12538 Na2 0.27630 0.00000 0.01000 0.09700 0.12538 Si1 0.17940 0.16980 0.09670 0.75300 0.01697 Al1 0.17940 0.16980 0.09670 0.24700 0.01697 Si2 0.28860 0.08990 0.50080 0.75300 0.01798 Al2 0.28860 0.08990 0.50080 0.24700 0.01798 Si3 0.29170 0.30960 0.28310 0.75300 0.01710 Al3 0.29170 0.30960 0.28310 0.24700 0.01710 Si4 0.06460 0.29840 0.41100 0.75300 0.01697 Al4 0.06460 0.29840 0.41100 0.24700 0.01697 Si5 0.00000 0.21310 0.00000 0.75300 0.01773 Al5 0.00000 0.21310 0.00000 0.24700 0.01773 O1 0.30480 0.00000 0.54660 1.00000 0.03546 O2 0.23130 0.11940 0.61320 1.00000 0.03863 O3 0.18330 0.15430 0.88420 1.00000 0.04078 O4 0.23850 0.10650 0.25550 1.00000 0.03103 O5 0.00000 0.32590 0.50000 1.00000 0.04306 O6 0.08200 0.15870 0.06260 1.00000 0.02812 O7 0.37290 0.26600 0.45080 1.00000 0.04129 O8 0.00890 0.26620 0.18420 1.00000 0.03521 O9 0.21030 0.25420 0.17830 1.00000 0.03344 O10 0.11550 0.37230 0.39880 1.00000 0.03344 O-H11 0.27630 0.00000 0.01000 0.83000 0.12538 O-H12 0.50000 0.00000 0.50000 1.00000 0.10005 O-H13 0.42280 0.08170 0.03070 1.00000 0.06839 O-H14 0.09400 0.00000 0.28500 1.00000 0.16718 O-H15 0.08200 0.00500 0.86700 0.43000 0.14996 O-H16 0.00000 0.08730 0.50000 1.00000 0.25964