#------------------------------------------------------------------------------ #$Date: 2020-04-29 03:53:20 +0300 (Wed, 29 Apr 2020) $ #$Revision: 251268 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557950.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_1557950 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' _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 13.3769(4) _cell_length_b 13.3769(4) _cell_length_c 22.869(1) _cell_volume 3544.0(2) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 298 _cod_data_source_file levyne-RT-SR.cif _cod_data_source_block levyne-RT-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 1557950 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 T1Si 0.63 -0.0001(4) 0.2325(4) 0.0688(2) Uiso 0.0235(9) Si T1Al 0.27 -0.0001(4) 0.2325(4) 0.0688(2) Uiso 0.0235(9) Al T2Si 0.63 0.2416(4) 0.000000 0.500000 Uiso 0.0235(9) Si T2Al 0.27 0.2416(4) 0.000000 0.500000 Uiso 0.0235(9) Al O1 1.0 0.0345(6) 0.3464(5) 0.1091(3) Uiso 0.044(2) O O2 1.0 0.0940(4) -0.0940(4) 0.0827(5) Uiso 0.044(2) O O3 1.0 0.1267(5) -0.1267(5) -0.0929(6) Uiso 0.044(2) O O4 1.0 0.2674(7) 0.000000 0.000000 Uiso 0.044(2) O O5 1.0 0.2183(4) -0.2183(4) 0.1770(6) Uiso 0.044(2) O C1 0.88(1) 0.000000 0.000000 0.1356(5) Uiso 0.062(3) Ca C2 0.17(9) 0.000000 0.000000 0.265(2) Uiso 0.062(3) Ca C3 0.37(1) 0.000000 0.000000 0.418(1) Uiso 0.062(3) K C5 0.16(1) 0.000000 0.000000 0.500000 Uiso 0.062(3) Na W1 1.00(1) 0.1580(10) 0.0792(5) 0.2132(7) Uiso 0.106(4) O W2 0.99(1) 0.122(6) 0.244(1) 0.2885(7) Uiso 0.106(4) O W3 0.79(1) 0.143(1) 0.0716(7) 0.3484(7) Uiso 0.106(4) O W4 0.48(1) 0.219(1) 0.438(3) 0.2846(9) Uiso 0.106(4) O