data_rutile_SiO2

_cell_length_a 4.1797
_cell_length_b 4.1797
_cell_length_c 2.6669
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0

_space_group_name_H-M_alt 'P 42/m n m'
_space_group_IT_number 136

loop_
_space_group_symop_id
_space_group_symop_operation_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_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si4+ 0.0000 0.0000 0.0000
O1  O2-  0.3062 0.3062 0.0000
