# triphenylene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.23014411
_cell_length_b     12.88899342
_cell_length_c     16.55190937
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   P212121
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .20836157  -.03890225  -.07875873
  C     .22159495   .03522741  -.14235743
  C     .04328581   .12241459  -.14406328
  C    -.14130892   .13402915  -.08158106
  C    -.15459058   .05803505  -.01626473
  C     .01611209  -.02785600  -.01539293
  C     .38501349  -.12177800  -.07843127
  C     .56996768  -.13178693  -.13769664
  C     .58278377  -.05902194  -.20044076
  C     .41042101   .02236450  -.20254566
  C     .04601327   .19566643  -.20756834
  C    -.12721036   .27687293  -.21078247
  C    -.30894532   .28832902  -.14910197
  C    -.31393562   .21821435  -.08573647
  C    -.33975757   .06593016   .04550275
  C    -.36284680  -.00878741   .10519103
  C    -.19652490  -.09417111   .10564626
  C    -.00923704  -.10215583   .04676605
  H     .38032002  -.17854795  -.02986316
  H     .70728894  -.19536928  -.13503502
  H     .72752930  -.06595906  -.24739909
  H     .42628099   .07818848  -.25154997
  H     .18682057   .18847134  -.25566128
  H    -.12318418   .33155059  -.26102743
  H    -.44579241   .35201902  -.15051420
  H    -.45746130   .22856737  -.03886107
  H    -.47191262   .13104211   .04648179
  H    -.51171976  -.00124861   .15095282
  H    -.21452010  -.15406912   .15185060
  H     .11970340  -.16837027   .04839093
