#------------------------------------------------------------------------------ #$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $ #$Revision: 903 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9011189.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_9011189 loop_ _publ_author_name 'Nyman, H.' 'O'Keeffe M' 'Bovin, J. O.' _publ_section_title ; Sodium titanium silicate, Na2TiSiO5 Locality: synthetic Note: anisoU's from ICSD ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 905 _journal_page_last 906 _journal_volume 34 _journal_year 1978 _chemical_formula_sum 'Na2 O5 Si Ti' _chemical_name_mineral Natisite _space_group_IT_number 129 _symmetry_space_group_name_Hall 'P 4ab 2ab -1ab' _symmetry_space_group_name_H-M 'P 4/n m m :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.480 _cell_length_b 6.480 _cell_length_c 5.107 _cell_volume 214.445 _[local]_cod_data_source_file 08868.cif _[local]_cod_data_source_block global _[local]_cod_cif_authors_sg_H-M 'P 4/n m m' _[local]_cod_chemical_formula_sum_orig 'Na2 Ti Si O5' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-y,1/2-x,z y,x,-z y,-x,-z 1/2-y,1/2+x,z x,-y,z 1/2-x,1/2+y,-z 1/2+x,1/2+y,-z -x,-y,z 1/2+y,1/2+x,z -y,-x,-z -y,x,-z 1/2+y,1/2-x,z -x,y,z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na 0.25000 0.25000 0.50000 Ti 0.50000 0.00000 0.93430 Si 0.00000 0.00000 0.00000 O1 0.00000 0.20710 0.18310 O2 0.50000 0.00000 -0.73380 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na 0.00520 0.00520 0.01100 -0.00080 -0.00260 0.00260 Ti 0.00080 0.00080 0.00500 0.00000 0.00000 0.00000 Si 0.00030 0.00030 0.00520 0.00000 0.00000 0.00000 O1 0.00230 0.00230 0.00790 0.00000 0.00000 -0.00050 O2 0.00410 0.00410 0.00880 0.00000 0.00000 0.00000