data_Rutile_TiO2

_cell_length_a           4.593
_cell_length_b           4.593
_cell_length_c          2.959
_cell_angle_alpha       90.00
_cell_angle_beta        90.00
_cell_angle_gamma       90.0

_symmetry_cell_setting               'tetragonal'
_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
Ti4+  4
O2-  -2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z

Ti1 Ti4+ 0 0 0 
O1 O2- 0.3051(7) 0.3051(7) 0 


