#------------------------------------------------------------------------------ #$Date: 2020-04-29 03:47:44 +0300 (Wed, 29 Apr 2020) $ #$Revision: 251263 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557945.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_1557945 loop_ _publ_author_name 'Arletti, R.' 'Vezzalini, G.' 'Quartieri, S.' 'Camara, F.' 'Alvaro, M.' _publ_section_title ; A new framework topology in the dehydrated form of zeolite levyne ; _journal_name_full 'American Mineralogist' _journal_page_first 2063 _journal_page_last 2074 _journal_paper_doi 10.2138/am.2013.4583 _journal_volume 98 _journal_year 2013 _chemical_formula_sum 'Al20 Ca7.8 H103 K1.1 Na2.2 O159.5 Si34.2' _chemical_name_common (Ca7.8Na2.2K1.1)(Al20Si34.2O108)51.5H2O _chemical_name_mineral 'levyne SR data at 458 C' _space_group_IT_number 166 _space_group_name_Hall '-R 3 2"' _space_group_name_H-M_alt 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 12.7730(7) _cell_length_b 12.7730(7) _cell_length_c 23.566(1) _cell_volume 3329.7(3) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 731 _cod_data_source_file levyne-458C-SR.cif _cod_data_source_block levyne-458C-SR _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'Ca7.8 Na2.2 K1.1 Al20 Si34.2 O159.5 H103' _cod_database_code 1557945 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -y,x-y,z 4 y,-x+y,-z 5 -x+y,-x,z 6 x-y,x,-z 7 y,x,-z 8 -y,-x,z 9 x-y,-y,-z 10 -x+y,y,z 11 -x,-x+y,-z 12 x,x-y,z 13 x+2/3,y+1/3,z+1/3 14 -x+2/3,-y+1/3,-z+1/3 15 -y+2/3,x-y+1/3,z+1/3 16 y+2/3,-x+y+1/3,-z+1/3 17 -x+y+2/3,-x+1/3,z+1/3 18 x-y+2/3,x+1/3,-z+1/3 19 y+2/3,x+1/3,-z+1/3 20 -y+2/3,-x+1/3,z+1/3 21 x-y+2/3,-y+1/3,-z+1/3 22 -x+y+2/3,y+1/3,z+1/3 23 -x+2/3,-x+y+1/3,-z+1/3 24 x+2/3,x-y+1/3,z+1/3 25 x+1/3,y+2/3,z+2/3 26 -x+1/3,-y+2/3,-z+2/3 27 -y+1/3,x-y+2/3,z+2/3 28 y+1/3,-x+y+2/3,-z+2/3 29 -x+y+1/3,-x+2/3,z+2/3 30 x-y+1/3,x+2/3,-z+2/3 31 y+1/3,x+2/3,-z+2/3 32 -y+1/3,-x+2/3,z+2/3 33 x-y+1/3,-y+2/3,-z+2/3 34 -x+y+1/3,y+2/3,z+2/3 35 -x+1/3,-x+y+2/3,-z+2/3 36 x+1/3,x-y+2/3,z+2/3 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol T1 0.6 -0.002(1) 0.2406(9) 0.0613(3) Uiso 0.042(1) Si T2 1.0 0.2544(6) 0.000000 0.500000 Uiso 0.042(1) Si O1 1.0 -0.013(1) 0.3136(8) 0.1167(4) Uiso 0.068(2) O O2 0.6 0.1035(8) -0.1035(8) 0.063(2) Uiso 0.068(2) O O3 0.6 0.133(1) -0.133(1) -0.039(1) Uiso 0.068(2) O O4 1.0 0.2993(9) 0.000000 0.000000 Uiso 0.068(2) O O5 1.0 0.2126(5) -0.2126(5) 0.162(1) Uiso 0.068(2) O T1B 0.4 -0.0048(8) 0.2557(7) 0.2790(3) Uiso 0.042(1) Si OB1 0.4 0.543(2) 0.087(4) 0.043(2) Uiso 0.068(2) O OB2 0.4 0.458(2) 0.229(1) 0.054(3) Uiso 0.068(2) O C1 0.25(2) 0.000000 0.000000 0.124(3) Uiso 0.086(8) Ca C3 0.08(2) 0.000000 0.000000 0.233(9) Uiso 0.086(8) K C5 0.13(3) 0.000000 0.000000 0.500000 Uiso 0.086(8) Ca C6 0.26(6) 0.000000 0.000000 0.500000 Uiso 0.086(8) Ca C8 0.19(9) 0.252(3) 0.126(2) 0.147(2) Uiso 0.086(8) Ca C9 0.37(3) 0.000000 0.000000 0.049(3) Uiso 0.086(8) Ca