#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014800.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_9014800 loop_ _publ_author_name 'Lotti, P.' 'Gatta, G. D.' 'Rotiroti, N.' 'Camara, F.' _publ_section_title ; High-pressure study of a natural cancrinite Note: P = 3.59 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 872 _journal_page_last 882 _journal_volume 97 _journal_year 2012 _chemical_compound_source Cameroun _chemical_formula_sum 'C0.88 H2 Al3 Ca0.438 Na3.522 O15.64 Si3' _chemical_name_mineral Cancrinite _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 12.386 _cell_length_b 12.386 _cell_length_c 4.954 _cell_volume 658.186 _database_code_amcsd 0019030 _exptl_crystal_density_diffrn 2.657 _[local]_cod_chemical_formula_sum_orig 'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2' _cod_database_code 9014800 loop_ _space_group_symop_operation_xyz x,y,z x-y,x,1/2+z -y,x-y,z -x,-y,1/2+z -x+y,-x,z y,-x+y,1/2+z 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 Si 0.08310 0.41120 0.73600 1.00000 0.01010 Al 0.33670 0.41240 0.73930 1.00000 0.01050 O1 0.19880 0.39770 0.63100 1.00000 0.01700 O2 0.12320 0.55560 0.69700 1.00000 0.02000 O3 0.05290 0.36640 0.04700 1.00000 0.01400 O4 0.31890 0.35810 0.06200 1.00000 0.01500 Na1 0.66667 0.33333 0.10000 0.96000 0.03800 Na2 0.87550 0.75230 0.77850 0.85400 0.02800 Ca 0.87550 0.75230 0.77850 0.14600 0.02800 C1 0.00000 0.00000 0.91000 0.42100 0.05000 OC1 0.06600 0.11900 0.86000 0.42100 0.05400 C2 0.00000 0.00000 0.68600 0.45900 0.05000 OC2 0.05700 0.12100 0.66400 0.45900 0.05400 Wat 0.30800 0.61500 0.15900 0.33333 0.03100 _journal_paper_doi 10.2138/am.2012.4039