#------------------------------------------------------------------------------ #$Date: 2018-02-02 17:25:30 +0200 (Fri, 02 Feb 2018) $ #$Revision: 1771 $ #$URL: svn://localhost/tcod/cif/20/00/25/20002581.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_20002581 loop_ _publ_author_name 'Foster, Martin D.' 'Simperler, Alexandra' 'Delgado Friedrichs, Olaf' 'Bell, Robert G.' 'Almeida Paz, Filipe A.' 'Klinowski, Jacek' _publ_section_title ; Chemical evaluation of hypothetical uninodal zeolites ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 9769 _journal_page_last 9775 _journal_paper_doi 10.1021/ja037334j _journal_volume 126 _journal_year 2004 _chemical_compound_source 'Theoretical Calculations' _chemical_formula_analytical 'O2 Si' _chemical_formula_sum 'O2 Si' _chemical_name_common 1_284 _symmetry_Int_Tables_number 54 _symmetry_space_group_name_H-M 'P c c a' _audit_creation_date 2003-07-01 _audit_creation_method 'Manual editing' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_length_a 7.31778 _cell_length_b 4.43911 _cell_length_c 9.66304 _cod_data_source_file 1_284.cif _cod_data_source_block 1_284 _cod_database_code 20002581 _tcod_software_package GULP loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 Si 0.92778 0.77985 0.10113 O1 O 0.00000 0.00000 0.00000 O2 O 0.50000 0.31606 0.25000 O3 O 0.75000 0.00000 0.13396 O4 O 0.00000 0.50000 0.00000