# durene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   6.80536977
_cell_length_b                   5.57020025
_cell_length_c                  10.82577339
_cell_angle_alpha                90
_cell_angle_beta                102.5669493
_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     .18085519   .00990809  -.03648799
 C     .14635630   .17202973   .05531321
 C    -.03921088   .16181287   .09282455
 C    -.18085519  -.00990809   .03648799
 C    -.14635630  -.17202973  -.05531321
 C     .03921088  -.16181287  -.09282455
 H     .32443671   .01857385  -.06586475
 C     .30296072   .35419374   .11165147
 H     .43594090   .34045097   .07019649
 H     .24382676   .53804353   .09544111
 H     .35244952   .33276902   .21478202
 C    -.08478066   .33239560   .19031128
 H    -.23070277   .29256939   .21288677
 H     .03097651   .32445513   .27872193
 H    -.08825474   .51946071   .15710237
 H    -.32443671  -.01857385   .06586475
 C    -.30296072  -.35419374  -.11165147
 H    -.43594090  -.34045097  -.07019649
 H    -.35244952  -.33276902  -.21478202
 H    -.24382676  -.53804353  -.09544111
 C     .08478066  -.33239560  -.19031128
 H     .23070277  -.29256939  -.21288677
 H     .08825474  -.51946071  -.15710237
 H    -.03097651  -.32445513  -.27872193
