# quinacridone cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  13.76341245
_cell_length_b                   3.81865882
_cell_length_c                  13.30901148
_cell_angle_alpha                90
_cell_angle_beta                100.1459887
_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     .00476559  -.05924716  -.10306747
 C     .08133186  -.17638908  -.02772759
 C     .16660088  -.35886152  -.05530911
 C     .24468152  -.45561538   .02846310
 C     .33268288  -.61228542   .00968615
 C     .40672856  -.70584706   .08918790
 C     .39374951  -.64869611   .19084482
 C     .30929349  -.49215439   .21199160
 C     .23386297  -.39046948   .13099367
 N     .15109708  -.23080151   .15199058
 C     .07645572  -.11638895   .07721882
 C    -.00476559   .05924716   .10306747
 C    -.08133186   .17638908   .02772759
 C    -.16660088   .35886152   .05530911
 C    -.24468152   .45561538  -.02846310
 C    -.33268288   .61228542  -.00968615
 C    -.40672856   .70584706  -.08918790
 C    -.39374951   .64869611  -.19084482
 C    -.30929349   .49215439  -.21199160
 C    -.23386297   .39046948  -.13099367
 N    -.15109708   .23080151  -.15199058
 C    -.07645572   .11638895  -.07721882
 H     .00922958  -.10604173  -.18287350
 O     .17238750  -.42856400  -.14653953
 H     .33947050  -.65651561  -.06969140
 H     .47438297  -.82685814   .07404807
 H     .45123939  -.72944173   .25368750
 H     .29862869  -.44432608   .28998030
 H     .14798369  -.17846769   .22798680
 H    -.00922958   .10604173   .18287350
 O    -.17238750   .42856400   .14653953
 H    -.33947050   .65651561   .06969140
 H    -.47438297   .82685814  -.07404807
 H    -.45123939   .72944173  -.25368750
 H    -.29862869   .44432608  -.28998030
 H    -.14798369   .17846769  -.22798680
