data_global
_chemical_name_mineral 'Brookite'
loop_
_publ_author_name
'Wyckoff R W G'
_journal_name_full 'Crystal Structures'
_journal_volume 1 
_journal_year 1963
_journal_page_first 239
_journal_page_last 444
_publ_section_title
;
 Second edition. Interscience Publishers, New York, New York
;
_database_code_amcsd 0011766
_chemical_formula_sum 'Ti O2'
_cell_length_a 9.184
_cell_length_b 5.447
_cell_length_c 5.145
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 257.380
_exptl_crystal_density_diffrn      4.123
_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   0.09720  -0.13710
O1   0.01010   0.14860   0.18240
O2   0.23040   0.11300  -0.46290