data_global
_chemical_name_mineral 'Rutile'
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
;
_chemical_formula_sum 'Ti O2'
_cell_length_a 4.59373
_cell_length_b 4.59373
_cell_length_c 2.95812
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 62.423
_exptl_crystal_density_diffrn      4.250
_symmetry_space_group_name_H-M 'P 42/m n m'
loop_
_symmetry_equiv_pos_as_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
Ti   0.00000   0.00000   0.00000
O   0.30530   0.30530   0.00000

