data_TiO2_rutile
_chemical_name_systematic          'Titanium Oxide'
_chemical_formula_structural       'Ti O2'
_chemical_formula_sum              'O2 Ti1'
_chemical_name_mineral             Rutile
_cell_length_a                     4.594(3)
_cell_length_b                     4.594(3)
_cell_length_c                     2.959(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       62.45
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-y+1/2, x+1/2, -z+1/2'
  2	'y+1/2, -x+1/2, -z+1/2'
  3	'y, x, -z'
  4	'-y, -x, -z'
  5	'y+1/2, -x+1/2, z+1/2'
  6	'-y+1/2, x+1/2, z+1/2'
  7	'-y, -x, z'
  8	'y, x, z'
  9	'x+1/2, -y+1/2, -z+1/2'
 10	'-x+1/2, y+1/2, -z+1/2'
 11	'x, y, -z'
 12	'-x, -y, -z'
 13	'-x+1/2, y+1/2, z+1/2'
 14	'x+1/2, -y+1/2, z+1/2'
 15	'-x, -y, z'
 16	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2-	-2
Ti4+	4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Ti1 Ti4+ 2 a 0 0 0 1. 0 0.7 
O1 O2- 4 f 0.306(1) 0.306(1) 0 1. 0 0.7 



