# picene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.29671291
_cell_length_b                   6.07038022
_cell_length_c                  13.42299533
_cell_angle_alpha                90
_cell_angle_beta                 89.5975028
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .40699427   .35160400   .41556491
 C     .44646952   .18283533   .35084740
 C     .39865961   .18981512   .24999492
 C     .43948783   .01539112   .18356952
 C     .39428201   .02051600   .08594785
 C     .30483991   .20050308   .04585657
 C     .26004332   .20589484  -.05787908
 C     .30465824   .03264539  -.12471935
 C     .26652523   .03985911  -.22354503
 C     .17910279   .22007023  -.26437358
 C     .14139670   .22778144  -.36695521
 C     .05441319   .40146249  -.40587040
 C     .00238578   .57275985  -.34267061
 C     .04016336   .57034155  -.24239992
 C     .12957095   .39581539  -.20022858
 C     .17221063   .38847319  -.09570226
 C     .12886859   .56025322  -.02897604
 C     .17208216   .55546027   .06955614
 C     .26190943   .37818223   .11000655
 C     .30909161   .37389749   .21385987
 C     .27003834   .54395111   .28209327
 C     .31797296   .53325656   .38062300
 H     .44328015   .34319596   .49332268
 H     .51626281   .04117369   .37582564
 H     .50761644  -.12422783   .21204384
 H     .42824468  -.11655121   .03827491
 H     .37151691  -.10881693  -.09750667
 H     .30368692  -.09340769  -.27293408
 H     .18274696   .09325280  -.41464581
 H     .02617204   .40634851  -.48500494
 H    -.06878678   .70856024  -.37205349
 H    -.00058683   .70616830  -.19593134
 H     .06066582   .70119991  -.05559651
 H     .13602337   .69223507   .11698127
 H     .20097734   .68647101   .25794682
 H     .28478742   .66603078   .43147429
