################################################################################
#                                                                              #
#                                    SAINT                                     #
#      Surface and Interface Toolkit for the Materials Chemistry Community     #
#                              saint.chem.ucl.ac.uk                            #
#                                                                              #
################################################################################

data_input

_cell_length_a           4.593000
_cell_length_b           4.593000
_cell_length_c           2.959000
_cell_angle_alpha       90.000000
_cell_angle_beta        90.000000
_cell_angle_gamma       90.000000

_symmetry_cell_setting               'triclinic'
_symmetry_space_group_name_H-M       'P 1'      
_symmetry_Int_Tables_number           1         

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti   Ti4+       0.50000000      0.50000000      0.50000000      1.00000000
Ti   Ti4+       0.00000000      0.00000000      0.00000000      1.00000000
O    O2-        0.19490000      0.80510000      0.50000000      1.00000000
O    O2-        0.80510000      0.19490000      0.50000000      1.00000000
O    O2-        0.30510000      0.30510000      0.00000000      1.00000000
O    O2-        0.69490000      0.69490000      0.00000000      1.00000000
