#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009305.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_9009305 _space_group_IT_number 166 _symmetry_space_group_name_Hall '-P 3* 2' _symmetry_space_group_name_H-M 'R -3 m :R' _[local]_cod_cif_authors_sg_H-M 'R -3 m' loop_ _publ_author_name 'Mazzi F' 'Galli E' _publ_section_title ; The tetrahedral framework of chabazite Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada Note: Occupancies invented to match formula and refinement Sample: C 1a, trigonal refinement ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 461 _journal_page_last 480 _journal_volume 1983 _journal_year 1983 _chemical_formula_sum 'Al3.156 Ca1.01 K0.164 Na0.226 O24 Si8.844' _[local]_cod_chemical_formula_sum_orig 'Ca1.01 Na.226 K.164 (Si8.844 Al3.156) O24' _chemical_name_mineral Chabazite-Ca _cell_angle_alpha 94.364 _cell_angle_beta 94.364 _cell_angle_gamma 94.364 _cell_length_a 9.4012 _cell_length_b 9.4012 _cell_length_c 9.4012 _cell_volume 823.285 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-z,-y -z,-x,-y y,x,z y,z,x -z,-y,-x -x,-y,-z x,z,y z,x,y -y,-x,-z -y,-z,-x z,y,x 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 CaX1 0.22600 0.22600 0.22600 0.15000 0.05953 NaX1 0.22600 0.22600 0.22600 0.02800 0.05953 KX1 0.22600 0.22600 0.22600 0.02200 0.05953 CaX2 0.58010 0.58010 0.23400 0.02000 0.03166 NaX2 0.58010 0.58010 0.23400 0.00500 0.03166 KX2 0.58010 0.58010 0.23400 0.00500 0.03166 CaX3 0.40520 0.40520 0.40520 0.16000 0.05953 NaX3 0.40520 0.40520 0.40520 0.04000 0.05953 KX3 0.40520 0.40520 0.40520 0.03000 0.05953 CaX4 0.50000 0.50000 0.00000 0.09000 0.12665 NaX4 0.50000 0.50000 0.00000 0.02000 0.12665 KX4 0.50000 0.50000 0.00000 0.01000 0.12665 Si 0.10459 0.33338 -0.12420 0.73700 0.01178 Al 0.10459 0.33338 -0.12420 0.26300 0.01178 O1 0.26200 -0.26200 0.00000 1.00000 0.03293 O2 0.15220 -0.15220 0.50000 1.00000 0.02660 O3 0.25250 0.25250 -0.10770 1.00000 0.03293 O4 0.02490 0.02490 0.32380 1.00000 0.03040 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 CaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704 NaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704 KX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704 Si 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044 Al 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044 O1 0.02697 0.02697 0.03935 0.00000 -0.01150 -0.01150 O2 0.03228 0.03228 0.01282 0.00265 0.00000 0.00000 O3 0.01945 0.01945 0.05969 0.00707 0.00442 0.00442 O4 0.02785 0.02785 0.03670 0.01194 0.00796 0.00796 _cod_database_code 9009305