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#                                                                              #
#                          Uploaded cif edited by                              #
#                                   SAINT                                      #
#    Surface and Interface Toolkit for the Materials Chemistry Community       #
#                           saint.chem.ucl.ac.uk                               #
#                                                                              #
################################################################################
data_input

_audit_creation_method             'Generated using SAINT'

_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_space_group_name_H-M    'P 42/m n m'
_symmetry_Int_Tables_number              136

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti   Ti4+       0.00000000      0.00000000      0.00000000
O    O2-        0.30510000      0.30510000      0.00000000
