# benzeneF3Cl3 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.55620173
_cell_length_b                   8.55620173
_cell_length_c                   6.28941531
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma               120
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P63/m
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1,x-y,z
-x+y+1,-x+1,z
x,y,-z+1/2
-y+1,x-y,-z+1/2
-x+y+1,-x+1,-z+1/2
-x+1,-y+1,z+1/2
y,-x+y+1,z+1/2
x-y,x,z+1/2
-x+1,-y+1,-z+1
y,-x+y+1,-z+1
x-y,x,-z+1
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .80111705   .28377456   .25000000
 C     .84708478   .46526263   .25000000
 C     .71622544   .51734248   .25000000
 C     .53473737   .38182214   .25000000
 C     .48265752   .19888295   .25000000
 C     .61817786   .15291522   .25000000
 Cl    .96520720   .22569302   .25000000
 F    1.02302026   .59318009   .25000000
 Cl    .77430698   .73951418   .25000000
 F     .40681991   .42984017   .25000000
 Cl    .26048582   .03479280   .25000000
 F     .57015983  -.02302026   .25000000
