data_9004137
_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 temperature
 Sample at 25 degrees C
;
_chemical_formula_sum 'Ti O2'
_cell_length_a 9.174
_cell_length_b 5.449
_cell_length_c 5.138
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 256.844
_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   0.12890   0.09720   0.86280
O1   0.00950   0.14910   0.18350
O2   0.23140   0.11100   0.53660