#======================================================================

# ANATASE CRYSTAL DATA

#----------------------------------------------------------------------

data_phase_1


_pd_phase_name                         'Ti O2'
_cell_length_a                         3.78920
_cell_length_b                         3.78920
_cell_length_c                         9.53700
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'I 41/a m d'
_symmetry_Int_Tables_number            141

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x+1/2, -y+1/2, z+1/2'
   '-y, x+1/2, z+1/4'
   'y+1/2, -x, z+3/4'
   '-x+1/2, y, -z+3/4'
   'x, -y+1/2, -z+1/4'
   'y+1/2, x+1/2, -z+1/2'
   '-y, -x, -z'
   '-x, -y+1/2, -z+1/4'
   'x+1/2, y, -z+3/4'
   'y, -x, -z'
   '-y+1/2, x+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'
   '-x, y, z'
   '-y+1/2, -x, z+3/4'
   'y, x+1/2, z+1/4'
   'x+1/2, y+1/2, z+1/2'
   '-x, -y, z'
   '-y+1/2, x, z+3/4'
   'y, -x+1/2, z+1/4'
   '-x, y+1/2, -z+1/4'
   'x+1/2, -y, -z+3/4'
   'y, x, -z'
   '-y+1/2, -x+1/2, -z+1/2'
   '-x+1/2, -y, -z+3/4'
   'x, y+1/2, -z+1/4'
   'y+1/2, -x+1/2, -z+1/2'
   '-y, x, -z'
   'x, -y, z'
   '-x+1/2, y+1/2, z+1/2'
   '-y, -x+1/2, z+1/4'
   'y+1/2, x, z+3/4'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Ti         1.0     0.000000      0.000000      0.000000     Uiso  0.008060 Ti
   O          1.0     0.000000      0.000000      0.207900     Uiso  0.012040 O