#------------------------------------------------------------------------------ #$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $ #$Revision: 292100 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015777.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_9015777 loop_ _publ_author_name 'Dimitrijevic, R.' 'Dondur, V.' 'Kremenovic, A.' _publ_section_title ; Thermally induced phase transformations of Ca-exchanged LTA and FAU zeolite frameworks: Rietveld refinement of the hexagonal CaAl2Si2O8 diphyllosilicate structure ; _journal_name_full Zeolites _journal_page_first 294 _journal_page_last 300 _journal_paper_doi 10.1016/0144-2449(95)00154-9 _journal_volume 16 _journal_year 1996 _chemical_compound_source Synthetic _chemical_formula_sum 'Al2 Ca O8 Si2' _chemical_name_mineral Dmisteinbergite _space_group_IT_number 193 _symmetry_space_group_name_Hall '-P 6c 2' _symmetry_space_group_name_H-M 'P 63/m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 5.1175 _cell_length_b 5.1175 _cell_length_c 14.7716 _cell_formula_units_Z 2 _cell_volume 335.022 _database_code_amcsd 0019481 _exptl_crystal_density_diffrn 2.758 _cod_original_formula_sum 'Ca (Si2 Al2) O8' _cod_database_code 9015777 loop_ _space_group_symop_operation_xyz x,y,z -x,-x+y,z x,x-y,-z -x+y,-x,1/2-z x-y,x,1/2+z -y,-x,1/2+z y,x,1/2-z y,-x+y,-z -y,x-y,z x-y,-y,z -x+y,y,-z x,y,1/2-z -x,-y,1/2+z x,x-y,1/2+z -x,-x+y,1/2-z x-y,x,-z -x+y,-x,z y,x,z -y,-x,-z -y,x-y,1/2-z y,-x+y,1/2+z -x+y,y,1/2+z x-y,-y,1/2-z -x,-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 Ca 0.00000 0.00000 0.00000 1.00000 0.00507 Si 0.33333 0.66667 0.14030 0.50000 0.00633 Al 0.33333 0.66667 0.14030 0.50000 0.00633 O1 0.33333 0.66667 0.25000 1.00000 0.02660 O2 0.38700 0.00000 0.09740 1.00000 0.02584 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0019481