# PTCDA cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   3.7385383
_cell_length_b                  19.17512954
_cell_length_c                  10.79593459
_cell_angle_alpha                90
_cell_angle_beta                 96.2182994
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O     .55641076  -.19042387   .37403140
 C     .35527358  -.21735355   .26822486
 C     .63343542  -.11941418   .39425552
 C     .21294156  -.16776379   .17280670
 C     .47719708  -.07027449   .29966977
 C     .01985905  -.19240039   .06421195
 C     .27550036  -.09533977   .18985226
 C     .53441854   .00103063   .31604489
 C    -.11288037  -.14598049  -.02894535
 C     .13772046  -.04756147   .09496081
 C     .39530742   .04806864   .22456039
 C    -.05896900  -.07401579  -.01615402
 C     .20013695   .02535745   .11365115
 O    -.55641076   .19042387  -.37403140
 C    -.35527358   .21735355  -.26822486
 C    -.63343542   .11941418  -.39425552
 C    -.21294156   .16776379  -.17280670
 C    -.47719708   .07027449  -.29966977
 C    -.01985905   .19240039  -.06421195
 C    -.27550036   .09533977  -.18985226
 C    -.53441854  -.00103063  -.31604489
 C     .11288037   .14598049   .02894535
 C    -.13772046   .04756147  -.09496081
 C    -.39530742  -.04806864  -.22456039
 C     .05896900   .07401579   .01615402
 C    -.20013695  -.02535745  -.11365115
 O     .31596530  -.28045273   .26312878
 O     .83056450  -.10499811   .48805148
 O    -.31596530   .28045273  -.26312878
 O    -.83056450   .10499811  -.48805148
 H    -.02588069  -.24825738   .05261872
 H    -.26514942  -.16723315  -.11182637
 H     .69218304   .02006283   .39996509
 H     .44553898   .10332016   .24135287
 H     .02588069   .24825738  -.05261872
 H     .26514942   .16723315   .11182637
 H    -.69218304  -.02006283  -.39996509
 H    -.44553898  -.10332016  -.24135287
