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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         '2x2_4_layer                           '
_cell_length_a                         11.15240
_cell_length_b                         7.60360
_cell_length_c                         22.90270
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      109.93140
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, 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
   Ti1        1.0     0.097634      0.025824      0.189758     Biso  1.000000 Ti
   Ti2        1.0     0.473363      0.463707      0.035668     Biso  1.000000 Ti
   Ti3        1.0     0.239116      0.096606      0.067972     Biso  1.000000 Ti
   Ti4        1.0     0.363387      0.158723      0.222062     Biso  1.000000 Ti
   Ti5        1.0     0.597634      0.025824      0.189758     Biso  1.000000 Ti
   Ti6        1.0     0.973363      0.463707      0.035668     Biso  1.000000 Ti
   Ti7        1.0     0.739116      0.096606      0.067972     Biso  1.000000 Ti
   Ti8        1.0     0.863387      0.158723      0.222062     Biso  1.000000 Ti
   Ti9        1.0     0.097634      0.525824      0.189758     Biso  1.000000 Ti
   Ti10       1.0     0.473363      0.963708      0.035668     Biso  1.000000 Ti
   Ti11       1.0     0.239116      0.596606      0.067972     Biso  1.000000 Ti
   Ti12       1.0     0.363387      0.658723      0.222062     Biso  1.000000 Ti
   Ti13       1.0     0.597634      0.525824      0.189758     Biso  1.000000 Ti
   Ti14       1.0     0.973363      0.963708      0.035668     Biso  1.000000 Ti
   Ti15       1.0     0.739116      0.596606      0.067972     Biso  1.000000 Ti
   Ti16       1.0     0.863387      0.658723      0.222062     Biso  1.000000 Ti
   O1         1.0     0.283683      0.368805      0.064138     Biso  1.000000 O
   O2         1.0     0.411381      0.432714      0.220011     Biso  1.000000 O
   O3         1.0     0.060327      0.007208      0.101410     Biso  1.000000 O
   O4         1.0     0.201935      0.077980      0.254734     Biso  1.000000 O
   O5         1.0     0.425369      0.189716      0.037709     Biso  1.000000 O
   O6         1.0     0.053067      0.253625      0.193592     Biso  1.000000 O
   O7         1.0     0.134815      0.044450      0.002996     Biso  1.000000 O
   O8         1.0     0.276423      0.115222      0.156320     Biso  1.000000 O
   O9         1.0     0.783683      0.368805      0.064138     Biso  1.000000 O
   O10        1.0     0.911381      0.432714      0.220011     Biso  1.000000 O
   O11        1.0     0.560327      0.007208      0.101410     Biso  1.000000 O
   O12        1.0     0.701935      0.077980      0.254734     Biso  1.000000 O
   O13        1.0     0.925369      0.189716      0.037709     Biso  1.000000 O
   O14        1.0     0.553067      0.253625      0.193592     Biso  1.000000 O
   O15        1.0     0.634815      0.044450      0.002996     Biso  1.000000 O
   O16        1.0     0.776423      0.115222      0.156320     Biso  1.000000 O
   O17        1.0     0.283683      0.868805      0.064138     Biso  1.000000 O
   O18        1.0     0.411381      0.932714      0.220011     Biso  1.000000 O
   O19        1.0     0.060327      0.507208      0.101410     Biso  1.000000 O
   O20        1.0     0.201935      0.577980      0.254734     Biso  1.000000 O
   O21        1.0     0.425369      0.689716      0.037709     Biso  1.000000 O
   O22        1.0     0.053067      0.753625      0.193592     Biso  1.000000 O
   O23        1.0     0.134815      0.544450      0.002996     Biso  1.000000 O
   O24        1.0     0.276423      0.615222      0.156320     Biso  1.000000 O
   O25        1.0     0.783683      0.868805      0.064138     Biso  1.000000 O
   O26        1.0     0.911381      0.932714      0.220011     Biso  1.000000 O
   O27        1.0     0.560327      0.507208      0.101410     Biso  1.000000 O
   O28        1.0     0.701935      0.577980      0.254734     Biso  1.000000 O
   O29        1.0     0.925369      0.689716      0.037709     Biso  1.000000 O
   O30        1.0     0.553067      0.753625      0.193592     Biso  1.000000 O
   O31        1.0     0.634815      0.544450      0.002996     Biso  1.000000 O
   O32        1.0     0.776423      0.615222      0.156320     Biso  1.000000 O
