# pentaceneN4O2 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   3.79276862
_cell_length_b                   9.10146772
_cell_length_c                  18.39509595
_cell_angle_alpha                90
_cell_angle_beta                 91.7446859
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.19570752   .07919238   .05769672
 C    -.11532971   .15157522  -.01292090
 N    -.22134211   .28981446  -.02156142
 C    -.15600488   .35608289  -.08565476
 C    -.25459825   .50459267  -.09713587
 C    -.19158304   .56951043  -.16317315
 C    -.03581540   .49009919  -.22019952
 C     .06590562   .34598699  -.21045735
 C     .01250300   .27601558  -.14302556
 N     .12181385   .13580770  -.13260669
 C     .06239444   .07440744  -.06871964
 C     .19570752  -.07919238  -.05769672
 C     .11532971  -.15157522   .01292090
 N     .22134211  -.28981446   .02156142
 C     .15600488  -.35608289   .08565476
 C     .25459825  -.50459267   .09713587
 C     .19158304  -.56951043   .16317315
 C     .03581540  -.49009919   .22019952
 C    -.06590562  -.34598699   .21045735
 C    -.01250300  -.27601558   .14302556
 N    -.12181385  -.13580770   .13260669
 C    -.06239444  -.07440744   .06871964
 O    -.37247442   .14092995   .10360057
 H    -.38474517   .56522651  -.05441642
 H    -.26670483   .68383485  -.17130165
 H     .01149765   .54252824  -.27229699
 H     .19213979   .28556624  -.25359223
 O     .37247442  -.14092995  -.10360057
 H     .38474517  -.56522651   .05441642
 H     .26670483  -.68383485   .17130165
 H    -.01149765  -.54252824   .27229699
 H    -.19213979  -.28556624   .25359223
