#------------------------------------------------------------------------------ #$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002186.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_9002186 loop_ _publ_author_name 'Wust, T.' 'Stolz, J.' 'Armbruster, T.' _publ_section_title ; Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical and single-crystal X-ray study Sample: DEHY378 ; _journal_name_full 'American Mineralogist' _journal_page_first 1126 _journal_page_last 1134 _journal_volume 84 _journal_year 1999 _chemical_formula_sum 'Al0.412 H25.12 Na0.26 O39.1 Si18' _chemical_name_mineral Heulandite _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 116.42 _cell_angle_gamma 90 _cell_length_a 17.608 _cell_length_b 17.656 _cell_length_c 7.414 _cell_volume 2064.182 _exptl_crystal_density_diffrn 1.888 _[local]_cod_chemical_formula_sum_orig 'Si18 Al.412 Na.26 O39.1 H25.12' _cod_database_code 9002186 _amcsd_database_code AMCSD#0002253 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_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01600 0.04140 0.02100 0.00060 0.00810 -0.00210 Si2 0.02980 0.02820 0.02800 0.00030 0.01330 0.00070 Si3 0.02710 0.03580 0.02040 0.00010 0.01290 0.00170 Si4 0.02040 0.04090 0.02010 0.00290 0.00870 0.00070 Si5 0.01760 0.04600 0.01800 0.00000 0.00550 0.00000 O1 0.07100 0.03400 0.04800 0.00000 0.01800 0.00000 O2 0.07700 0.06900 0.07100 0.00700 0.05400 0.02600 O3 0.05700 0.06400 0.03400 0.01100 0.02900 0.00500 O4 0.03800 0.06100 0.03700 -0.01000 0.00900 -0.01000 O5 0.07600 0.09700 0.08600 0.00000 0.06800 0.00000 O6 0.01900 0.04800 0.05100 0.00000 0.01400 0.00000 O7 0.05700 0.06700 0.05800 -0.01000 0.00300 -0.02400 O8 0.05300 0.06900 0.03300 -0.00400 0.00600 0.01300 O9 0.03800 0.05000 0.04700 0.01400 0.02600 0.01000 O10 0.03900 0.06200 0.06500 0.01600 0.01300 -0.00500 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 Si1 0.17810 0.33296 0.09070 1.00000 ? Si2 0.28613 0.41108 0.49390 1.00000 ? Si3 0.29161 0.18976 0.28200 1.00000 ? Si4 0.06675 0.20343 0.41960 1.00000 ? Si5 0.00000 0.28100 0.00000 1.00000 ? Al1 0.00000 0.42100 0.00000 0.10000 0.03293 Al2 0.49000 0.00000 0.55500 0.08000 0.04433 Al3 0.22900 0.50000 0.18000 0.02600 0.03002 NaB 0.48100 0.50000 0.66000 0.13000 0.17731 O1 0.30220 0.50000 0.54020 1.00000 ? O2 0.26280 0.12200 0.38230 1.00000 ? O3 0.31260 0.14940 0.11240 1.00000 ? O4 0.22850 0.39960 0.24850 1.00000 ? O5 0.00000 0.17880 0.50000 1.00000 ? O6 0.07950 0.33700 0.04620 1.00000 ? O7 0.12380 0.27210 0.54990 1.00000 ? O8 0.01600 0.22800 0.18920 1.00000 ? O9 0.21640 0.25100 0.18090 1.00000 ? O10 0.12200 0.12970 0.43580 1.00000 ? WatA1 0.37100 0.00000 0.37000 0.10000 0.07346 WatA3 0.39200 0.00000 0.31000 0.03000 0.00127 WatA4 0.41000 0.00000 0.12000 0.10000 0.12412 WatA6 0.07300 0.50000 0.04900 0.18000 0.06586 WatA9 0.47900 0.08100 0.69600 0.14000 0.08486 WatB2 0.50000 0.50000 0.50000 0.16000 0.19998 WatB3 0.41100 0.50000 0.08300 0.09000 0.02280 WatC2 0.23200 0.00000 0.04900 0.18000 0.01520 WatC3 0.26600 0.00000 0.10000 0.26000 0.05953 WatC33 0.23100 0.50000 -0.01000 0.08000 0.05003 WatC4 0.28400 0.00000 0.23000 0.17000 0.02786