# pentacene cryst optimized by PBE-D3paw900, orbs=[[1],[2]]
data_nolabel
_cell_length_a                   6.20700405
_cell_length_b                   7.70398059
_cell_length_c                  14.31132115
_cell_angle_alpha                76.530478
_cell_angle_beta                 88.3717821
_cell_angle_gamma                84.3631314
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P-1
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .29587453   .10003733  -.01644008
 C     .33256858  -.02670700   .07084441
 C     .17181192  -.05664891   .14318435
 C     .21016732  -.18120118   .23012679
 C     .04921496  -.20998259   .30425301
 C     .09224188  -.33111098   .38969093
 C     .29835325  -.43238922   .40634794
 C     .45724370  -.40994692   .33722469
 C     .42049637  -.28393982   .24713011
 C     .57992346  -.25642083   .17608347
 C     .54343349  -.12978292   .08789480
 C     .70412547  -.10003733   .01644008
 C     .66743142   .02670700  -.07084441
 C     .82818808   .05664891  -.14318435
 C     .78983268   .18120118  -.23012679
 C     .95078504   .20998259  -.30425301
 C     .90775812   .33111098  -.38969093
 C     .70164675   .43238922  -.40634794
 C     .54275630   .40994692  -.33722469
 C     .57950363   .28393982  -.24713011
 C     .42007654   .25642083  -.17608347
 C     .45656651   .12978292  -.08789480
 H     .13835276   .17748202  -.02913077
 H     .01429585   .02089408   .13068929
 H    -.10826782  -.13274087   .29160551
 H    -.03128053  -.35025085   .44583926
 H     .32961194  -.52825116   .47482691
 H     .61430869  -.48822241   .34962975
 H     .73765502  -.33350128   .18895164
 H     .86164724  -.17748202   .02913077
 H     .98570415  -.02089408  -.13068929
 H    1.10826782   .13274087  -.29160551
 H    1.03128053   .35025085  -.44583926
 H     .67038806   .52825116  -.47482691
 H     .38569131   .48822241  -.34962975
 H     .26234498   .33350128  -.18895164
 C    -.18429378   .45691509  -.04244179
 C    -.15787172   .40018313   .05745882
 C    -.30984716   .30069166   .11699171
 C    -.28212622   .24425217   .21610238
 C    -.43414421   .14207717   .27681468
 C    -.40272934   .08781304   .37408311
 C    -.21760954   .13271943   .41711170
 C    -.06695954   .22942543   .36154862
 C    -.09230844   .28858174   .25972376
 C     .05856997   .38694394   .20177118
 C     .03252932   .44447489   .10124575
 C     .18429378   .54308491   .04244179
 C     .15787172   .59981687  -.05745882
 C     .30984716   .69930834  -.11699171
 C     .28212622   .75574783  -.21610238
 C     .43414421   .85792283  -.27681468
 C     .40272934   .91218696  -.37408311
 C     .21760954   .86728057  -.41711170
 C     .06695954   .77057457  -.36154862
 C     .09230844   .71141826  -.25972376
 C    -.05856997   .61305606  -.20177118
 C    -.03252932   .55552511  -.10124575
 H    -.32634759   .42355939  -.07534303
 H    -.45210322   .26731088   .08422411
 H    -.57560977   .10769478   .24403773
 H    -.51931480   .00831723   .41882562
 H    -.19488118   .08935969   .49461610
 H     .07567693   .26349638   .39372768
 H     .20054843   .42043550   .23465984
 H     .32634759   .57644061   .07534303
 H     .45210322   .73268912  -.08422411
 H     .57560977   .89230522  -.24403773
 H     .51931480   .99168277  -.41882562
 H     .19488118   .91064031  -.49461610
 H    -.07567693   .73650362  -.39372768
 H    -.20054843   .57956450  -.23465984
