#------------------------------------------------------------------------------ #$Date: 2024-08-07 10:50:39 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294025 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000119.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_9000119 loop_ _publ_author_name 'Fischer, K. F.' _publ_section_title ;The crystal structure determination of the zeolite gismondite. CaAl2Si2O8.4H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 664 _journal_page_last 672 _journal_volume 48 _journal_year 1963 _chemical_formula_sum 'Al2 Ca H8 O12 Si2' _chemical_name_mineral Gismondine _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 92.42 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.02 _cell_length_b 10.62 _cell_length_c 9.84 _cell_volume 1046.164 _database_code_amcsd 0000123 _exptl_crystal_density_diffrn 2.237 _cod_original_formula_sum 'Si2 Al2 Ca O12 H10' _cod_database_code 9000119 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,1/2+z -x,1/2+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_type_symbol _atom_site_attached_hydrogens Si1 0.41500 0.11300 0.18200 1.00000 Si 0 Si2 0.90800 0.87000 0.16000 1.00000 Si 0 Al1 0.09700 0.11300 0.17000 1.00000 Al 0 Al2 0.59000 0.86700 0.14900 1.00000 Al 0 Ca 0.72000 0.07700 0.35400 1.00000 Ca 0 O1 0.07800 0.15400 -0.00100 1.00000 O 0 O2 0.26200 0.07500 0.21200 1.00000 O 0 O3 0.43800 0.14500 0.02600 1.00000 O 0 O4 0.24600 0.40700 0.30300 1.00000 O 0 O5 0.00000 -0.01700 0.21500 1.00000 O 0 O6 0.04400 0.24200 0.26100 1.00000 O 0 O7 0.46300 0.22400 0.27600 1.00000 O 0 O8 0.51100 -0.00500 0.22600 1.00000 O 0 Wat1 0.25700 0.10700 0.50500 1.00000 O 2 Wat2 0.59000 0.12700 0.53900 1.00000 O 2 Wat3 0.91100 0.11900 0.50100 1.00000 O 2 Wat4 0.77000 0.21000 0.17000 0.50000 O 2 Wat5 0.74000 0.18000 0.89500 0.50000 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9560 2023-05-05 14:53:56Z antanas ; 2023-05-12T09:03:15+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 'Saulius Gra\