# benzene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.33697229
_cell_length_b                   9.38341021
_cell_length_c                   6.74896408
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pbca
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,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.07804658  -.09577515   .13348508
 C    -.13903120   .04523436   .12723597
 C    -.06055435   .14116963  -.00623407
 C     .07804658   .09577515  -.13348508
 C     .13903120  -.04523436  -.12723597
 C     .06055435  -.14116963   .00623407
 H    -.13833643  -.16999870   .23875531
 H    -.24810140   .07924012   .22619190
 H    -.10725413   .25138809  -.01137449
 H     .13833643   .16999870  -.23875531
 H     .24810140  -.07924012  -.22619190
 H     .10725413  -.25138809   .01137449
