data_Wien2k_Data _cell_length_a 9.262468 _cell_length_b 29.331278 _cell_length_c 5.964877 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 108.408396 _cell_measurement_temperature 0.0 _diffrn_ambient_temperature 0.0 _symmetry_space_group_name_H-M 'C2/m ' _symmetry_space_group_number 12 _refine_date ' 3- 3-2013' _refine_method 'generated from Wien2k code' _refine_special_details ; Structure converted from Wien2k struct file, Version 9.1 Title 'TiO2 (001) 2x2' ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,+z -x,-y,-z +x,+y,-z +x+1/2,+y,+z+1/2 -x+1/2,-y,+z+1/2 -x+1/2,-y,-z+1/2 +x+1/2,+y,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti001 Ti 0.50000000 0.50000000 0.24823366 0.05000000 Ti002 Ti 0.33008610 0.58154340 0.00000000 0.05000000 Ti003 Ti 0.83142704 0.58125321 0.00000000 0.05000000 Ti004 Ti 0.66005478 0.66275591 0.24885333 0.05000000 Ti005 Ti 0.76335831 0.78235636 0.00000000 0.05000000 Ti006 Ti 0.13729874 0.77090615 0.00000000 0.05000000 O0007 O 0.42990725 0.53237882 0.00000000 0.05000000 O0008 O 0.93066992 0.53248302 0.00000000 0.05000000 O0009 O 0.70000048 0.55308982 0.24896295 0.05000000 O0010 O 0.97188758 0.61828140 0.26039303 0.05000000 O0011 O 0.25015135 0.63883685 0.00000000 0.05000000 O0012 O 0.75498531 0.64068982 0.00000000 0.05000000 O0013 O 0.64549516 0.71846437 0.00000000 0.05000000 O0014 O 0.16066876 0.71038560 0.00000000 0.05000000 O0015 O 0.93911302 0.76496297 0.00000000 0.05000000 O0016 O 0.24436081 0.81314598 0.24946970 0.05000000 #End data_Wien2k_Data