# perylene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   9.76087046
_cell_length_b                   5.83568558
_cell_length_c                  10.48908547
_cell_angle_alpha                90
_cell_angle_beta                 97.0190863
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.34566775  -.17120377  -.17602193
 C    -.37563740   .17190592  -.04497397
 C    -.26098846  -.33634975  -.21856640
 C    -.29006376   .00064712  -.08924904
 C    -.32056376   .33583353   .04105058
 C    -.11900278  -.33685912  -.17548030
 C    -.14489707   .00070110  -.04473708
 C    -.17892253   .33632105   .08517943
 C    -.05887401  -.17300562  -.08936929
 C    -.08956746   .17348543   .04378232
 C     .34566775   .17120377   .17602193
 C     .37563740  -.17190592   .04497397
 C     .26098846   .33634975   .21856640
 C     .29006376  -.00064712   .08924904
 C     .32056376  -.33583353  -.04105058
 C     .11900278   .33685912   .17548030
 C     .14489707  -.00070110   .04473708
 C     .17892253  -.33632105  -.08517943
 C     .05887401   .17300562   .08936929
 C     .08956746  -.17348543  -.04378232
 H    -.45640891  -.17060530  -.20751352
 H    -.48568425   .16968296  -.07890744
 H    -.30274043  -.46957574  -.28505524
 H    -.38626099   .46696680   .07566971
 H    -.05606423  -.47128677  -.21038946
 H    -.14004927   .46905824   .15292409
 H     .45640891   .17060530   .20751352
 H     .48568425  -.16968296   .07890744
 H     .30274043   .46957574   .28505524
 H     .38626099  -.46696680  -.07566971
 H     .05606423   .47128677   .21038946
 H     .14004927  -.46905824  -.15292409
