#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002184.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9002184 _chemical_name 'Heulandite' loop_ _publ_author_name 'Wust T' 'Stolz J' 'Armbruster T' _journal_name_full "American Mineralogist" _journal_volume 84 _journal_year 1999 _journal_page_first 1126 _journal_page_last 1134 _publ_section_title ; Partially dealuminated heulandite produced by acidic REECl3 solution: A chemica and single-crystal X-ray study Sample: REE100 Tetrahedral sites were refined as Si ; _chemical_formula_sum 'Si9 Al.302 Na.38 O24.46 H28.74' _cell_length_a 17.611 _cell_length_b 17.933 _cell_length_c 7.398 _cell_angle_alpha 90 _cell_angle_beta 116.29 _cell_angle_gamma 90 _cell_volume 2094.751 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_Uiso_or_equiv Si1 0.17760 0.33000 0.09260 1.00000 ? Si2 0.28447 0.41110 0.49040 1.00000 ? Si3 0.29189 0.19069 0.28540 1.00000 ? Si4 0.43213 0.29855 0.57940 1.00000 ? Si5 0.00000 0.27754 0.00000 1.00000 ? Al1 0.00000 0.42250 0.00000 0.11900 0.02026 Al2 0.48900 0.00000 0.55000 0.10900 0.02786 Al3 0.20300 0.50000 0.20000 0.07400 0.02786 Nab 0.46600 0.50000 0.76700 0.38000 0.12792 O1 0.29880 0.50000 0.52800 1.00000 ? O2 0.26520 0.12180 0.38460 1.00000 ? O3 0.18630 0.34470 -0.11260 1.00000 ? O4 0.22670 0.39710 0.24600 1.00000 ? O5 0.50000 0.32270 0.50000 1.00000 ? O6 0.07890 0.33360 0.04510 1.00000 ? O7 0.37600 0.22980 0.45350 1.00000 ? O8 0.48390 0.27520 0.81180 1.00000 ? O9 0.21530 0.24980 0.18910 1.00000 ? O10 0.37670 0.37100 0.56300 1.00000 ? WatA1 0.37300 0.00000 0.36900 0.56000 0.10259 WatA2 0.44400 0.00000 0.62000 0.15000 0.19998 WatA3 0.40000 0.00000 0.24200 0.43000 0.19998 WatA4 0.39500 0.00000 0.06700 0.15000 0.05573 WatA5 0.44000 0.00000 0.81200 0.49000 0.16085 WatA6 0.56300 0.00000 0.02500 0.41000 0.15831 WatA8 0.49600 0.09100 0.59100 0.35000 0.13197 WatA9 0.47600 0.07600 0.71600 0.16000 0.05953 WatB1 0.39500 0.41100 0.10500 0.31000 0.16465 WatBb 0.43300 0.43000 0.00600 0.46000 0.19998 WatB2 0.51100 0.50000 0.56100 0.55000 0.12792 WatB3 0.40900 0.50000 0.07600 0.12000 0.02913 WatC2 0.21500 0.00000 -0.00800 0.65000 0.10132 WatC3 0.25800 0.00000 0.08500 0.39000 0.03800