data_data_OPT_STEP_7

_cell_length_a           4.5819
_cell_length_b           4.5819
_cell_length_c           2.9472
_cell_angle_alpha       90.0000
_cell_angle_beta        90.0000
_cell_angle_gamma       90.0000
_cell_volume              61.87


_symmetry_cell_setting              'tetragonal'
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_H-M  'P42/mnm '

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti   TI1       0.50000     0.50000     0.50000     1.00000
O    O2        0.19571     0.80429     0.50000     1.00000
