#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004141.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_9004141
loop_
_publ_author_name
'Meagher, E. P.'
'Lager, G. A.'
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
 of the crystal structure of rutile and brookite at high temperature
 Sample at 25 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              77
_journal_page_last               85
_journal_volume                  17
_journal_year                    1979
_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                   4.593
_cell_length_b                   4.593
_cell_length_c                   2.959
_cell_volume                     62.422
_exptl_crystal_density_diffrn    4.250
_[local]_cod_chemical_formula_sum_orig 'Ti O2'
_cod_database_code               9004141
_amcsd_database_code             AMCSD#0005124
loop_
_symmetry_equiv_pos_as_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 0.00695 0.00695 0.00204 -0.00011 0.00000 0.00000
O 0.00823 0.00823 0.00435 -0.00150 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
Ti 0.00000 0.00000 0.00000 0.00532
O 0.30510 0.30510 0.00000 0.00760