#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012217.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_9012217 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_structural Cs9Al9Si27O72*13H2O _chemical_formula_sum 'Al4.34 Ca0.2 Cs4.16 H30 O42.35 Si13.66' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 89.91 _cell_angle_beta 115.93 _cell_angle_gamma 90.18 _cell_length_a 17.7600 _cell_length_b 18.0950 _cell_length_c 7.428 _cell_volume 2146.791 _diffrn_ambient_temperature 100 _exptl_crystal_density_diffrn 2.737 _[local]_cod_chemical_formula_sum_orig 'Cs4.16 Ca.2 (Si13.66 Al4.34) O42.35 H30' _cod_database_code 9012217 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 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 Cs1 0.49500 0.59820 0.57000 0.14000 0.05699 Cs11 0.50320 0.59900 0.44200 0.14000 0.08866 Cs2 -0.06860 0.00610 0.73430 0.35000 0.05091 Cs2* 0.05300 -0.00170 0.15100 0.14000 0.07092 Cs3 0.76310 0.49920 -0.05300 0.75000 0.02090 Cs3* 0.79600 0.50100 -0.00600 0.14000 0.03040 Cs4 0.00580 0.50070 0.54140 0.42000 0.03318 Ca -0.04890 0.49970 -0.19600 0.10000 0.02660 Si1 0.17853 0.16966 0.09830 0.92000 0.01089 Al1 0.17853 0.16966 0.09830 0.08000 0.01089 Si11 0.17828 0.82858 0.09600 0.84000 0.01077 Al11 0.17828 0.82858 0.09600 0.16000 0.01077 Si2 0.28386 0.08912 0.49100 0.74000 0.01064 Al2 0.28386 0.08912 0.49100 0.26000 0.01064 Si21 0.28449 0.91038 0.49080 0.30000 0.01279 Al21 0.28449 0.91038 0.49080 0.70000 0.01279 Si3 0.29198 0.30874 0.28600 0.68000 0.01102 Al3 0.29198 0.30874 0.28600 0.32000 0.01102 Si31 0.29229 0.69228 0.28650 0.93000 0.01001 Al31 0.29229 0.69228 0.28650 0.07000 0.01001 Si4 0.06757 0.29865 0.41700 0.77000 0.01178 Al4 0.06757 0.29865 0.41700 0.23000 0.01178 Si41 0.06688 0.69985 0.41970 0.96000 0.01089 Al41 0.06688 0.69985 0.41970 0.04000 0.01089 Si5 0.00070 0.21926 -0.00260 0.69000 0.01393 Al5 0.00070 0.21926 -0.00260 0.31000 0.01393 O1 0.29890 0.00140 0.53290 1.00000 0.02381 O2 0.23320 0.12060 0.61320 1.00000 0.02026 O21 0.23050 0.87770 0.61320 1.00000 0.01900 O3 0.18950 0.15610 0.89530 1.00000 0.02508 O31 0.18580 0.84030 0.88770 1.00000 0.02748 O4 0.22780 0.10200 0.24940 1.00000 0.02520 O41 0.22980 0.89560 0.24310 1.00000 0.02672 O5 -0.00160 0.32540 0.49360 1.00000 0.02292 O6 0.07990 0.16310 0.04860 1.00000 0.02419 O61 0.08070 0.83460 0.05210 1.00000 0.02710 O7 0.37830 0.27070 0.45140 1.00000 0.02647 O71 0.37420 0.73390 0.44850 1.00000 0.02938 O8 0.01600 0.27490 0.18340 1.00000 0.02976 O81 0.01300 0.72860 0.19460 1.00000 0.02736 O9 0.21520 0.24920 0.19840 1.00000 0.02305 O91 0.21440 0.74830 0.19240 1.00000 0.02381 O10 0.12450 0.37140 0.43380 1.00000 0.02685 O101 0.11950 0.62830 0.42000 1.00000 0.02571 Wat1 0.00000 0.00000 0.00000 0.39000 0.05003 Wat2 -0.07200 0.41440 0.02800 1.00000 0.11905 Wat21 -0.07760 0.58740 0.03400 1.00000 0.12665 Wat3 -0.07200 -0.00800 0.21900 0.16000 0.05003 Wat3* -0.06300 0.03900 0.24900 0.15000 0.05003 Wat3* -0.05700 -0.04400 0.28300 0.13000 0.05003 Wat4 -0.12600 0.00300 0.30900 0.23000 0.05003 Wat7 0.05700 0.02600 0.28900 0.31000 0.05003