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 temperatures
 Sample at 625 degrees C
;
_database_code_amcsd 0005163
_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
_exptl_crystal_density_diffrn      4.071
_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   0.09990   0.86280
O1   0.00980   0.14840   0.18310
O2   0.23220   0.11170   0.53660
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 0.01719 0.01669 0.01260 -0.00026 0.00000 0.00014
O1 0.01461 0.02169 0.01409 -0.00638 0.00097 -0.00215
O2 0.01676 0.02351 0.00135 0.00587 0.00193 0.00014