data_TiO2110_WCP
_audit_creation_method         'generated by CrystalMaker 9.2.9'
_publ_section_comment
;
Common name: XYZ file

;
_cell_length_a                  29.5135(0)
_cell_length_b                  29.5135(0)
_cell_length_c                  29.5135(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 1'
_symmetry_Int_Tables_number         1
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O1    O  1.0000      0.4919    0.5191    0.9000    0.0127
    O2    O  1.0000      0.4109    0.4779    0.8897    0.0127
    O3    O  1.0000      0.5193    0.4791    0.8242    0.0127
    O4    O  1.0000      0.4114    0.4749    0.7991    0.0127
    O5    O  1.0000      0.4786    0.5251    0.7633    0.0127
    O6    O  1.0000      0.5643    0.5251    0.7647    0.0127
    O7    O  1.0000      0.4114    0.4749    0.7199    0.0127
    O8    O  1.0000      0.5214    0.4749    0.6946    0.0127
    O9    O  1.0000      0.4538    0.5251    0.6511    0.0127
   O10    O  1.0000      0.5891    0.5251    0.6511    0.0127
   O11    O  1.0000      0.5214    0.4749    0.6072    0.0127
   O12    O  1.0000      0.4114    0.4749    0.5829    0.0127
   O13    O  1.0000      0.4782    0.5251    0.5403    0.0127
   O14    O  1.0000      0.5647    0.5251    0.5403    0.0127
   O15    O  1.0000      0.4114    0.4749    0.4982    0.0127
   O16    O  1.0000      0.5214    0.4749    0.4733    0.0127
   O17    O  1.0000      0.4541    0.5251    0.4300    0.0127
   O18    O  1.0000      0.5887    0.5251    0.4300    0.0127
   O19    O  1.0000      0.5214    0.4749    0.3870    0.0127
   O20    O  1.0000      0.4114    0.4749    0.3628    0.0127
   O21    O  1.0000      0.4785    0.5251    0.3201    0.0127
   O22    O  1.0000      0.5644    0.5251    0.3201    0.0127
   O23    O  1.0000      0.4114    0.4749    0.2773    0.0127
   O24    O  1.0000      0.5214    0.4749    0.2529    0.0127
   O25    O  1.0000      0.4541    0.5251    0.2100    0.0127
   O26    O  1.0000      0.5888    0.5251    0.2100    0.0127
   O27    O  1.0000      0.5214    0.4749    0.1671    0.0127
   O28    O  1.0000      0.4114    0.4749    0.1426    0.0127
   O29    O  1.0000      0.4789    0.5251    0.1000    0.0127
   O30    O  1.0000      0.5640    0.5251    0.1000    0.0127
   Ti1    Ti 1.0000      0.4114    0.5251    0.7624    0.0127
   Ti2    Ti 1.0000      0.5214    0.4749    0.7604    0.0127
   Ti3    Ti 1.0000      0.5214    0.5251    0.6517    0.0127
   Ti4    Ti 1.0000      0.4114    0.4749    0.6517    0.0127
   Ti5    Ti 1.0000      0.4114    0.5251    0.5416    0.0127
   Ti6    Ti 1.0000      0.5214    0.4749    0.5416    0.0127
   Ti7    Ti 1.0000      0.5214    0.5251    0.4311    0.0127
   Ti8    Ti 1.0000      0.4114    0.4749    0.4313    0.0127
   Ti9    Ti 1.0000      0.4114    0.5251    0.3209    0.0127
  Ti10    Ti 1.0000      0.5214    0.4749    0.3209    0.0127
  Ti11    Ti 1.0000      0.5214    0.5251    0.2106    0.0127
  Ti12    Ti 1.0000      0.4114    0.4749    0.2106    0.0127
  Ti13    Ti 1.0000      0.4114    0.5251    0.1003    0.0127
  Ti14    Ti 1.0000      0.5214    0.4749    0.1002    0.0127

