# benzeneO2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   5.76688424
_cell_length_b                   6.69392357
_cell_length_c                   6.79947448
_cell_angle_alpha                90
_cell_angle_beta                100.0364082
_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    -.10627548   .19234958  -.04337508
 C    -.23581232   .02950301  -.10583360
 C    -.13827833  -.17283151  -.06450651
 C     .10627548  -.19234958   .04337508
 C     .23581232  -.02950301   .10583360
 C     .13827833   .17283151   .06450651
 H    -.17327293   .34436207  -.07062967
 H    -.41488901   .04137422  -.18929173
 O    -.25892891  -.32346775  -.11845010
 H     .17327293  -.34436207   .07062967
 H     .41488901  -.04137422   .18929173
 O     .25892891   .32346775   .11845010
