# anthraquinone cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.88479726
_cell_length_b                   3.82947102
_cell_length_c                  15.70788272
_cell_angle_alpha                90
_cell_angle_beta                102.2119124
_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+1/2,-z+1/2
-x,-y,-z
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    -.40380061   .41520167  -.13110275
 C    -.34339081   .26980952  -.04903236
 C    -.17449726   .13840495  -.02536142
 C    -.11459921  -.01243129   .06293953
 C     .06481301  -.15172141   .08560801
 C     .12666749  -.29756989   .16803331
 C     .29495197  -.42884977   .19076727
 H    -.53540164   .51908886  -.14807955
 H    -.42565368   .25470822  -.00163056
 O    -.21105155  -.02030117   .11584148
 H     .04084829  -.30816991   .21392357
 H     .33946865  -.54214362   .25518401
 C     .40380061  -.41520167   .13110275
 C     .34339081  -.26980952   .04903236
 C     .17449726  -.13840495   .02536142
 C     .11459921   .01243129  -.06293953
 C    -.06481301   .15172141  -.08560801
 C    -.12666749   .29756989  -.16803331
 C    -.29495197   .42884977  -.19076727
 H     .53540164  -.51908886   .14807955
 H     .42565368  -.25470822   .00163056
 O     .21105155   .02030117  -.11584148
 H    -.04084829   .30816991  -.21392357
 H    -.33946865   .54214362  -.25518401
