#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/47/4124777.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_4124777 loop_ _publ_author_name 'Gellens, L.R.' 'Pluth, J.J.' 'Smith, J.V.' _publ_section_title ; Crystal structure of vacuum-dehydrated silver hydrogen zeolite A ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 51 _journal_page_last 55 _journal_volume 105 _journal_year 1983 _chemical_formula_sum 'Ag66.31 Al96.9 H27 O384 Si96' _chemical_name_systematic 'Ag66.31 Si96 Al96.9 O384 H27' _space_group_IT_number 226 _symmetry_space_group_name_Hall '-F 4a 2 3' _symmetry_space_group_name_H-M 'F m -3 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 24.548 _cell_length_b 24.548 _cell_length_c 24.548 _cell_volume 14792.730 _citation_journal_id_ASTM JACSAT _cod_data_source_file Gellens_JACSAT_1983_1862.cif _cod_data_source_block H27Ag66.31Al96.9O384Si96 _cod_original_cell_volume 14792.73 _cod_original_formula_sum 'H27 Ag66.31 Al96.9 O384 Si96' _cod_database_code 4124777 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z x,-y,-z y+1/2,x,-z -x+1/2,y+1/2,-z -y,-x+1/2,-z z,x,y -x+1/2,z,y -z+1/2,-x+1/2,y x,-z+1/2,y z,-x,-y x+1/2,z,-y -z+1/2,x+1/2,-y -x,-z+1/2,-y y,z,x y,-z+1/2,-x+1/2 z,y,-x+1/2 -y+1/2,z,-x+1/2 -z+1/2,-y,-x -y,-z,x z,-y,x+1/2 -z+1/2,y+1/2,x+1/2 -x,-y,-z y-1/2,-x,-z x-1/2,y-1/2,-z -y,x-1/2,-z -x,y,z -y-1/2,-x,z x-1/2,-y-1/2,z y,x-1/2,z -z,-x,-y x-1/2,-z,-y z-1/2,x-1/2,-y -x,z-1/2,-y -z,x,y -x-1/2,-z,y z-1/2,-x-1/2,y x,z-1/2,y -y,-z,-x -y,z-1/2,x-1/2 -z,-y,x-1/2 y-1/2,-z,x-1/2 z-1/2,y,x y,z,-x -z,y,-x-1/2 z-1/2,-y-1/2,-x-1/2 x,y+1/2,z+1/2 -y+1/2,x+1/2,z+1/2 -x+1/2,-y+1,z+1/2 y,-x+1,z+1/2 x,-y+1/2,-z+1/2 y+1/2,x+1/2,-z+1/2 -x+1/2,y+1,-z+1/2 -y,-x+1,-z+1/2 z,x+1/2,y+1/2 -x+1/2,z+1/2,y+1/2 -z+1/2,-x+1,y+1/2 x,-z+1,y+1/2 z,-x+1/2,-y+1/2 x+1/2,z+1/2,-y+1/2 -z+1/2,x+1,-y+1/2 -x,-z+1,-y+1/2 y,z+1/2,x+1/2 y,-z+1,-x+1 z,y+1/2,-x+1 -y+1/2,z+1/2,-x+1 -z+1/2,-y+1/2,-x+1/2 -y,-z+1/2,x+1/2 z,-y+1/2,x+1 -z+1/2,y+1,x+1 -x,-y+1/2,-z+1/2 y-1/2,-x+1/2,-z+1/2 x-1/2,y,-z+1/2 -y,x,-z+1/2 -x,y+1/2,z+1/2 -y-1/2,-x+1/2,z+1/2 x-1/2,-y,z+1/2 y,x,z+1/2 -z,-x+1/2,-y+1/2 x-1/2,-z+1/2,-y+1/2 z-1/2,x,-y+1/2 -x,z,-y+1/2 -z,x+1/2,y+1/2 -x-1/2,-z+1/2,y+1/2 z-1/2,-x,y+1/2 x,z,y+1/2 -y,-z+1/2,-x+1/2 -y,z,x -z,-y+1/2,x y-1/2,-z+1/2,x z-1/2,y+1/2,x+1/2 y,z+1/2,-x+1/2 -z,y+1/2,-x z-1/2,-y,-x x+1/2,y,z+1/2 -y+1,x,z+1/2 -x+1,-y+1/2,z+1/2 y+1/2,-x+1/2,z+1/2 x+1/2,-y,-z+1/2 y+1,x,-z+1/2 -x+1,y+1/2,-z+1/2 -y+1/2,-x+1/2,-z+1/2 z+1/2,x,y+1/2 -x+1,z,y+1/2 -z+1,-x+1/2,y+1/2 x+1/2,-z+1/2,y+1/2 z+1/2,-x,-y+1/2 x+1,z,-y+1/2 -z+1,x+1/2,-y+1/2 -x+1/2,-z+1/2,-y+1/2 y+1/2,z,x+1/2 y+1/2,-z+1/2,-x+1 z+1/2,y,-x+1 -y+1,z,-x+1 -z+1,-y,-x+1/2 -y+1/2,-z,x+1/2 z+1/2,-y,x+1 -z+1,y+1/2,x+1 -x+1/2,-y,-z+1/2 y,-x,-z+1/2 x,y-1/2,-z+1/2 -y+1/2,x-1/2,-z+1/2 -x+1/2,y,z+1/2 -y,-x,z+1/2 x,-y-1/2,z+1/2 y+1/2,x-1/2,z+1/2 -z+1/2,-x,-y+1/2 x,-z,-y+1/2 z,x-1/2,-y+1/2 -x+1/2,z-1/2,-y+1/2 -z+1/2,x,y+1/2 -x,-z,y+1/2 z,-x-1/2,y+1/2 x+1/2,z-1/2,y+1/2 -y+1/2,-z,-x+1/2 -y+1/2,z-1/2,x -z+1/2,-y,x y,-z,x z,y,x+1/2 y+1/2,z,-x+1/2 -z+1/2,y,-x z,-y-1/2,-x x+1/2,y+1/2,z -y+1,x+1/2,z -x+1,-y+1,z y+1/2,-x+1,z x+1/2,-y+1/2,-z y+1,x+1/2,-z -x+1,y+1,-z -y+1/2,-x+1,-z z+1/2,x+1/2,y -x+1,z+1/2,y -z+1,-x+1,y x+1/2,-z+1,y z+1/2,-x+1/2,-y x+1,z+1/2,-y -z+1,x+1,-y -x+1/2,-z+1,-y y+1/2,z+1/2,x y+1/2,-z+1,-x+1/2 z+1/2,y+1/2,-x+1/2 -y+1,z+1/2,-x+1/2 -z+1,-y+1/2,-x -y+1/2,-z+1/2,x z+1/2,-y+1/2,x+1/2 -z+1,y+1,x+1/2 -x+1/2,-y+1/2,-z y,-x+1/2,-z x,y,-z -y+1/2,x,-z -x+1/2,y+1/2,z -y,-x+1/2,z x,-y,z y+1/2,x,z -z+1/2,-x+1/2,-y x,-z+1/2,-y z,x,-y -x+1/2,z,-y -z+1/2,x+1/2,y -x,-z+1/2,y z,-x,y x+1/2,z,y -y+1/2,-z+1/2,-x -y+1/2,z,x-1/2 -z+1/2,-y+1/2,x-1/2 y,-z+1/2,x-1/2 z,y+1/2,x y+1/2,z+1/2,-x -z+1/2,y+1/2,-x-1/2 z,-y,-x-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 Si+4 0 0.0931 0.1843 1 0.0 O1 O-2 0 0.109 0.2466 1 0.0 Ag2 Ag+1 0.096 0.096 0.096 0.6906 0.0 Ag3 Ag+1 0.0843 0.0843 0.0843 0.1422 0.0 Al1 Al+3 0 0.1862 0.0904 1 0.0 O3 O-2 0.0532 0.0577 0.1687 1 0.0 Ag4 Ag+1 0 0.2205 0.2114 0.0761 0.0 Ag1 Ag+1 0.0849 0 0 0.1188 0.0 Al2 Al+3 0 0 0 0.1125 0.0 O2 O-2 0 0.1468 0.1487 1 0.0