# benzeneO2 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   5.75913878
_cell_length_b                   6.69729391
_cell_length_c                   6.7874774
_cell_angle_alpha                90
_cell_angle_beta                 99.9943354
_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    -.10649834   .19207661  -.04356890
 C    -.23602909   .02921232  -.10602171
 C    -.13814382  -.17281397  -.06452801
 C     .10649834  -.19207661   .04356890
 C     .23602909  -.02921232   .10602171
 C     .13814382   .17281397   .06452801
 H    -.17375499   .34395623  -.07079438
 H    -.41533187   .04111713  -.18944239
 O    -.25856764  -.32350730  -.11863748
 H     .17375499  -.34395623   .07079438
 H     .41533187  -.04111713   .18944239
 O     .25856764   .32350730   .11863748
