#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012215.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_9012215 loop_ _publ_author_name 'Yang, P.' 'Armbruster, T.' _publ_section_title ; Na, K, Rb and Cs exchange in heulandite single-crystals: X-ray structure refinements at 100 K Sample: T = 100 K Locality: Nasik, India ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 140 _journal_page_last 149 _journal_volume 123 _journal_year 1996 _chemical_formula_sum 'Al4.3 H46 K4.2 O45.64 Si13.7' _chemical_name_mineral Heulandite-K _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 116.00 _cell_angle_gamma 90 _cell_length_a 17.636 _cell_length_b 17.9340 _cell_length_c 7.397 _cell_volume 2102.776 _diffrn_ambient_temperature 100 _exptl_crystal_density_diffrn 2.277 _[local]_cod_chemical_formula_sum_orig 'K4.2 (Al4.3 Si13.7) O45.64 H46' _cod_database_code 9012215 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 K1 0.01010 -0.09670 0.41300 0.26000 0.15578 K3 0.75520 0.50000 -0.05820 0.90000 0.02900 K3* 0.29000 0.00000 0.04800 0.06000 0.04813 K4 0.02900 0.50000 0.17080 0.44000 0.04395 K4* 0.01300 0.50000 0.42500 0.10000 0.05003 K4* 0.50000 0.00000 0.50000 0.16000 0.05003 Al1 0.17999 0.16907 0.10190 0.23000 0.01279 Si1 0.17999 0.16907 0.10190 0.77000 0.01279 Al2 0.28612 0.08907 0.49820 0.42000 0.01418 Si2 0.28612 0.08907 0.49820 0.58000 0.01418 Al3 0.29382 0.30981 0.28570 0.20000 0.01305 Si3 0.29382 0.30981 0.28570 0.80000 0.01305 Al4 0.06515 0.29789 0.41340 0.15000 0.01317 Si4 0.06515 0.29789 0.41340 0.85000 0.01317 Al5 0.00000 0.21625 0.00000 0.15000 0.01469 Si5 0.00000 0.21625 0.00000 0.85000 0.01469 O1 0.30520 0.00000 0.54750 1.00000 0.03293 O2 0.23020 0.11920 0.61400 1.00000 0.02837 O3 0.18580 0.15550 0.89160 1.00000 0.02723 O4 0.23210 0.10180 0.25100 1.00000 0.02520 O5 0.00000 0.32720 0.50000 1.00000 0.03407 O6 0.08140 0.16240 0.06240 1.00000 0.02229 O7 0.37890 0.27090 0.45210 1.00000 0.03242 O8 0.00860 0.26950 0.18430 1.00000 0.02913 O9 0.21600 0.25040 0.19680 1.00000 0.02419 O10 0.12110 0.36870 0.41010 1.00000 0.02584 Wat1 0.08900 0.00000 0.01800 0.18000 0.05319 Wat2 0.39910 -0.09300 0.04610 1.00000 0.07966 Wat3 -0.08110 0.00000 0.21600 0.73000 0.08232 Wat4 0.00000 0.00000 0.00000 0.16000 0.02153 Wat5 0.07530 0.00000 0.18300 0.98000 0.05193 Wat6 0.51300 0.00000 0.31800 0.12000 0.01140 Wat7 0.02100 0.00000 0.07000 0.14000 0.02026 Wat8 0.10400 0.00000 0.48000 0.18000 0.12285 Wat9 0.00000 0.45900 0.02000 0.12000 0.12247 Wat10 0.86200 0.00000 0.31600 0.17000 0.01140 _journal_paper_doi 10.1006/jssc.1996.0162