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

# CRYSTAL DATA

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

data_AgTiO2F


_pd_phase_name                         'AgTiO2F'
_cell_length_a                         5.48259(6)
_cell_length_b                         5.48259(6)
_cell_length_c                         7.76794(8)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'I 4/m c m'
_symmetry_Int_Tables_number            140

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

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_B_iso_or_equiv
   _atom_site_type_symbol
   Ag@1       1.0     0.000000      0.500000      0.250000     Biso  1.139000 Ag
   Ti@1       1.0     0.000000      0.000000      0.000000     Biso  1.657000 Ti
   O1@1       0.6667  0.000000      0.000000      0.250000     Biso  0.525000 O
   F1@1       0.3333  0.000000      0.000000      0.250000     Biso  0.525000 F
   O2@1       0.6667  0.2697(10)    0.7697(10)    0.000000     Biso  0.609000 O
   F2@1       0.3333  0.2697(10)    0.7697(10)    0.000000     Biso  0.609000 F
