# anthracenePh2a cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     17.97321176
_cell_length_b      7.30225839
_cell_length_c      6.24054134
_cell_angle_alpha   90
_cell_angle_beta    90.51543564
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21/c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,1-z
1-x,y-1/2,-z+1/2
x,-y+1/2,z-1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .29136166   .50309762   .47811134
  C     .35105781   .45375546   .35175591
  C     .42590415   .47210184   .42448381
  C     .48646137   .43038187   .29252693
  C     .55987117   .45708902   .36258660
  C     .62226227   .41627014   .23135895
  C     .69357181   .43566790   .30742905
  C     .70863834   .49690238   .52188866
  C     .64894219   .54624454   .64824409
  C     .57409585   .52789816   .57551619
  C     .51353863   .56961813   .70747307
  C     .44012883   .54291098   .63741340
  C     .37773773   .58372986   .76864105
  C     .30642819   .56433210   .69257095
  C     .21405982   .49983709   .39470792
  C     .15811932   .60534749   .49216425
  C     .08511296   .60216971   .41507287
  C     .06590204   .49434393   .23840494
  C     .12090325   .39113100   .13734215
  C     .19389601   .39379729   .21488944
  C     .78594018   .50016291   .60529208
  C     .84188068   .39465251   .50783575
  C     .91488704   .39783029   .58492713
  C     .93409796   .50565607   .76159506
  C     .87909675   .60886900   .86265785
  C     .80610399   .60620271   .78511056
  H     .34205295   .40653582   .18777505
  H     .47613553   .37605621   .13198614
  H     .61228369   .36675771   .06879024
  H     .73980663   .40377366   .20207752
  H     .65794705   .59346418   .81222495
  H     .52386447   .62394379   .86801386
  H     .38771631   .63324229   .93120976
  H     .26019337   .59622634   .79792248
  H     .17144861   .69317991   .62819071
  H     .04307296   .68492082   .49408372
  H     .00842516   .49043178   .18129746
  H     .10715675   .30599124  -.00089376
  H     .23536546   .30861680   .13695784
  H     .82855139   .30682009   .37180929
  H     .95692704   .31507918   .50591628
  H     .99157484   .50956822   .81870254
  H     .89284325   .69400876  1.00089376
  H     .76463454   .69138320   .86304216
