# triptycene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.07027718
_cell_length_b                   8.15486452
_cell_length_c                  20.38366011
_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     .24524180   .09453635   .11298118
 H     .16738450   .18306541   .08687596
 C     .43233079  -.11451461   .17464626
 H     .51121762  -.20265004   .20054200
 C     .42941639   .12509878   .10246050
 C     .53070735   .01295805   .13622529
 C     .70227394   .02575501   .13258267
 C     .77218945   .15090485   .09457134
 C     .67215013   .26118872   .06053427
 C     .49935947   .24854811   .06434517
 H     .78098531  -.06025405   .15906270
 H     .90622357   .16289187   .09216696
 H     .72842763   .35917870   .03178968
 H     .42045016   .33508081   .03821738
 C     .21477104  -.08236846   .09174506
 C     .31624184  -.19533202   .12509432
 C     .30189320  -.36239243   .11250580
 C     .18554249  -.41625108   .06619518
 C     .08555707  -.30446872   .03283856
 C     .09984190  -.13632276   .04564097
 H     .37972014  -.45000302   .13869982
 H     .17215881  -.54662783   .05587073
 H    -.00417418  -.34728733  -.00323593
 H     .01977866  -.04997215   .01998464
 C     .21815103   .09616605   .18706699
 C     .31914013  -.01729196   .22026270
 C     .30766097  -.03477356   .28794682
 C     .19350256   .06165138   .32256511
 C     .09282200   .17381418   .28961089
 C     .10534450   .19244601   .22142098
 H     .38461743  -.12415334   .31354771
 H     .18267889   .04874282   .37558417
 H     .00259214   .24620993   .31687587
 H     .02668022   .28076538   .19602368
