# quinacridone cryst-c optimized by PBE-D3paw600
data_nolabel
_cell_length_a     13.68923995
_cell_length_b      3.82575397
_cell_length_c     13.27484692
_cell_angle_alpha   90
_cell_angle_beta    99.97479761
_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     .00492465  -.06020996  -.10331501
  C     .08170014  -.17726205  -.02777211
  C     .16723232  -.36153880  -.05531556
  C     .24561330  -.45723954   .02860974
  C     .33412402  -.61388239   .00972353
  C     .40833791  -.70751752   .08940158
  C     .39495786  -.65029808   .19129247
  C     .31011593  -.49325728   .21257051
  C     .23454584  -.39143683   .13135212
  N     .15139130  -.23125990   .15232499
  C     .07664359  -.11635445   .07740308
  C    -.00492465   .06020996   .10331501
  C    -.08170014   .17726205   .02777211
  C    -.16723232   .36153880   .05531556
  C    -.24561330   .45723954  -.02860974
  C    -.33412402   .61388239  -.00972353
  C    -.40833791   .70751752  -.08940158
  C    -.39495786   .65029808  -.19129247
  C    -.31011593   .49325728  -.21257051
  C    -.23454584   .39143683  -.13135212
  N    -.15139130   .23125990  -.15232499
  C    -.07664359   .11635445  -.07740308
  H     .00930155  -.10757709  -.18334964
  O     .17299396  -.43403300  -.14666266
  H     .34116283  -.65772407  -.06985364
  H     .47641502  -.82828130   .07421165
  H     .45246776  -.73127820   .25431899
  H     .29927637  -.44541638   .29075304
  H     .14835918  -.17778613   .22847398
  H    -.00930155   .10757709   .18334964
  O    -.17299396   .43403300   .14666266
  H    -.34116283   .65772407   .06985364
  H    -.47641502   .82828130  -.07421165
  H    -.45246776   .73127820  -.25431899
  H    -.29927637   .44541638  -.29075304
  H    -.14835918   .17778613  -.22847398
