################################################################################ # # # 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