data_global
_chemical_name_mineral '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 temperature
 Sample at 280 degrees C
;
_database_code_amcsd 0005161
_chemical_formula_sum 'Ti O2'
_cell_length_a 9.175
_cell_length_b 5.459
_cell_length_c 5.149
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 257.895
_exptl_crystal_density_diffrn      4.115
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_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   0.09850   0.86270
O1   0.00960   0.14900   0.18320
O2   0.23120   0.11180   0.53580
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 0.01237 0.00981 0.00645 -0.00051 0.00024 0.00000
O1 0.01066 0.13150 0.00833 -0.00203 0.00168 -0.00199
O2 0.01279 0.01329 0.00739 0.00203 0.00096 0.00114