# chrysene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                  22.66724105
_cell_length_b                   6.16256043
_cell_length_c                   8.18190298
_cell_angle_alpha                90
_cell_angle_beta                 97.6716544
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   C12/n1
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
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .01302054  -.08774277  -.03880178
 C     .07582390  -.08226777  -.05581237
 C     .10444878  -.24903611  -.13478831
 C     .16441458  -.23706706  -.15032248
 C     .19869637  -.05761243  -.08699038
 C     .17212361   .10791782  -.00941345
 C     .11079320   .09992115   .00734371
 C     .08317479   .27134827   .08580121
 C     .02377121   .26553088   .10022899
 C    -.01302054   .08774277   .03880178
 C    -.07582390   .08226777   .05581237
 C    -.10444878   .24903611   .13478831
 C    -.16441458   .23706706   .15032248
 C    -.19869637   .05761243   .08699038
 C    -.17212361  -.10791782   .00941345
 C    -.11079320  -.09992115  -.00734371
 C    -.08317479  -.27134827  -.08580121
 C    -.02377121  -.26553088  -.10022899
 H     .07937464  -.38980390  -.18537238
 H     .18498416  -.36715909  -.21316071
 H     .24599044  -.05147213  -.09883129
 H     .19783722   .24821503   .04050854
 H     .11020182   .40924509   .13402726
 H     .00444463   .40036769   .16025492
 H    -.07937464   .38980390   .18537238
 H    -.18498416   .36715909   .21316071
 H    -.24599044   .05147213   .09883129
 H    -.19783722  -.24821503  -.04050854
 H    -.11020182  -.40924509  -.13402726
 H    -.00444463  -.40036769  -.16025492
