#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011191.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_9011191 loop_ _publ_author_name 'Glazer, A. M.' 'Mabud, S. A.' _publ_section_title ;Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample; T = -115 C ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1065 _journal_page_last 1070 _journal_volume 34 _journal_year 1978 _chemical_formula_sum 'O3 Pb Ti' _chemical_name_mineral Macedonite _space_group_IT_number 99 _symmetry_space_group_name_Hall 'P 4 -2' _symmetry_space_group_name_H-M 'P 4 m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.899 _cell_length_b 3.899 _cell_length_c 4.167 _cell_volume 63.348 _diffrn_ambient_temperature 158.15 _exptl_crystal_density_diffrn 7.945 _[local]_cod_chemical_formula_sum_orig 'Pb Ti O3' _cod_database_code 9011191 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,-x,z -y,x,z x,-y,z -x,-y,z y,x,z y,-x,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 Pb 0.00950 0.00950 0.01026 0.00000 0.00000 0.00000 Ti 0.00114 0.00114 0.00887 0.00000 0.00000 0.00000 O1 0.01051 0.01051 0.01431 0.00000 0.00000 0.00000 O2 0.00849 0.00380 0.01659 0.00000 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.00000 0.00000 0.00000 0.00959 Ti 0.50000 0.50000 0.54100 0.00461 O1 0.50000 0.50000 0.11480 0.00903 O2 0.50000 0.00000 0.62080 0.01092