# triptycene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      8.05723802
_cell_length_b      8.14033695
_cell_length_c     20.35317873
_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
1-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .24510130   .09477608   .11291699
  H     .16704570   .18350582   .08679355
  C     .43254332  -.11476266   .17470341
  H     .51156625  -.20310575   .20065513
  C     .42963848   .12538446   .10236286
  C     .53112103   .01299108   .13619591
  C     .70301740   .02585817   .13256110
  C     .77309973   .15127927   .09449333
  C     .67287680   .26177654   .06038294
  C     .49974842   .24911797   .06418161
  H     .78182418  -.06037855   .15909847
  H     .90740009   .16323332   .09205244
  H     .72923234   .35992604   .03156557
  H     .42058575   .33573662   .03802746
  C     .21457223  -.08253150   .09163825
  C     .31622369  -.19574610   .12506497
  C     .30177705  -.36317007   .11246055
  C     .18522346  -.41710303   .06603881
  C     .08505421  -.30508494   .03260472
  C     .09940869  -.13659345   .04544817
  H     .37981340  -.45090999   .13868631
  H     .17183302  -.54771906   .05568416
  H    -.00483782  -.34799318  -.00353702
  H     .01916314  -.05004329   .01977233
  C     .21793566   .09642159   .18714667
  C     .31911550  -.01729864   .22041224
  C     .30763017  -.03476567   .28823015
  C     .19321131   .06182536   .32293234
  C     .09225736   .17414380   .28989156
  C     .10486714   .19289456   .22157127
  H     .38473414  -.12432523   .31387860
  H     .18240736   .04888578   .37605427
  H     .00194012   .24675873   .31721579
  H     .02602126   .28139551   .19613593
