# cyclohexane cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     11.23299676
_cell_length_b      6.44228065
_cell_length_c      8.02230355
_cell_angle_alpha   90
_cell_angle_beta   108.15985993
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,-z
1-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,z
1-x,1-y,-z
-x+1/2,y+1/2,-z+1/2
x,1-y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .34399175   .40901824   .08640389
  C     .20687617   .46721037  -.00411975
  C     .11884542   .28550298  -.00473433
  C     .15600825   .09098176  -.08640389
  C     .29312383   .03278963   .00411975
  C     .38115458   .21449702   .00473433
  H     .40600772   .53948291   .08107357
  H     .18113789   .60372103   .05972201
  H     .02139113   .32886961  -.07532522
  H     .09399228  -.03948291  -.08107357
  H     .31886211  -.10372103  -.05972201
  H     .47860887   .17113039   .07532522
  H     .35785383   .37982051   .22678087
  H     .19513914   .51338501  -.14070083
  H     .12215482   .25044552   .13133963
  H     .14214617   .12017949  -.22678087
  H     .30486086  -.01338501   .14070083
  H     .37784518   .24955448  -.13133963
