data_global
_chemical_name_mineral 'Rutile'
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 structure of rutile and brookite at high temperature
 Sample at 900 degrees C
;
_database_code_amcsd 0005167
_chemical_formula_sum 'Ti O2'
_cell_length_a 4.623
_cell_length_b 4.623
_cell_length_c 2.986
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 63.817
_exptl_crystal_density_diffrn      4.157
_symmetry_space_group_name_H-M 'P 42/m n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,-x,-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti   0.00000   0.00000   0.00000   0.02014
O   0.30520   0.30520   0.00000   0.01900
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 0.02285 0.02285 0.01454 -0.00119 0.00000 0.00000