#------------------------------------------------------------------------------ #$Date: 2016-11-14 06:42:56 +0200 (Mon, 14 Nov 2016) $ #$Revision: 188425 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015662.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_9015662 loop_ _publ_author_name 'Howard, C. J.' 'Sabine, T. M.' 'Dickson, F.' _publ_section_title ; Structural and thermal parameters for rutile and anatase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 462 _journal_page_last 468 _journal_paper_doi 10.1107/S010876819100335X _journal_volume 47 _journal_year 1991 _chemical_compound_source Synthetic _chemical_formula_sum 'O2 Ti' _chemical_name_mineral Rutile _space_group_IT_number 136 _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.5937 _cell_length_b 4.5937 _cell_length_c 2.9587 _cell_volume 62.435 _database_code_amcsd 0019092 _exptl_crystal_density_diffrn 4.249 _cod_original_formula_sum 'Ti O2' _cod_database_code 9015662 loop_ _space_group_symop_operation_xyz x,y,z -y,-x,z y,x,-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z x,y,-z -x,-y,z y,x,z -y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z -x,-y,-z 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 Ti 0.00680 -0.00040 0.00000 0.00680 0.00000 0.00460 O 0.00520 -0.00200 0.00000 0.00520 0.00000 0.00350 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti 0.00000 0.00000 0.00000 O 0.30478 0.30478 0.00000