# benzene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   7.31129575
_cell_length_b                   9.34810749
_cell_length_c                   6.72466482
_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    -.07835532  -.09615522   .13398307
 C    -.13959207   .04544095   .12777458
 C    -.06075277   .14174306  -.00623358
 C     .07835532   .09615522  -.13398307
 C     .13959207  -.04544095  -.12777458
 C     .06075277  -.14174306   .00623358
 H    -.13886546  -.17067753   .23974521
 H    -.24915815   .07955240   .22713678
 H    -.10774273   .25242696  -.01140744
 H     .13886546   .17067753  -.23974521
 H     .24915815  -.07955240  -.22713678
 H     .10774273  -.25242696   .01140744
