#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004140
_chemical_name 'Brookite'
loop_
_publ_author_name
'Meagher E P'
'Lager G A'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 17
_journal_year 1979
_journal_page_first 77
_journal_page_last 85
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
 of the crystal structures of rutile and brookite at high temperatures
 Sample at 625 degrees C
;
_chemical_formula_sum 'Ti O2'
_cell_length_a 9.211
_cell_length_b 5.472
_cell_length_c 5.171
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 260.632
_symmetry_space_group_name_H-M 'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti   0.12900   0.09990   0.86280
O1   0.00980   0.14840   0.18310
O2   0.23220   0.11170   0.53660