# benzeneF3 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   6.20235125
_cell_length_b                  11.93253636
_cell_length_c                   7.47872236
_cell_angle_alpha                90
_cell_angle_beta                 95.8948331
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   I12/a1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x+1/2,-y-1/2,-z+1/2
x,-y-1/2,z+1/2
-x,-y,-z
x-1/2,-y,z
x-1/2,y+1/2,z+1/2
-x-1,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .42651924  -.18679843   .07558230
 C     .25000000  -.12528175  -.00000000
 C     .07348076  -.18679843  -.07558230
 C     .06609055  -.30312156  -.07771963
 C     .25000000  -.35811490  -.00000000
 C     .43390945  -.30312156   .07771963
 F     .60272026  -.12929012   .15227766
 H     .25000000  -.03424411  -.00000000
 F    -.10272026  -.12929012  -.15227766
 H    -.07509927  -.34867349  -.13719397
 F     .25000000  -.47217950  -.00000000
 H     .57509927  -.34867349   .13719397
