# triphenylbenzene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a      7.29943803
_cell_length_b     19.73040685
_cell_length_c     11.21415817
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pna21
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,z+1/2
1-x,1-y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .22031963   .32985403   .28249829
  C     .21927024   .39163253   .34408829
  C     .25027673   .39075977   .46733962
  C     .28060784   .32994931   .52908470
  C     .27929815   .26900024   .46499348
  C     .24960819   .26818247   .34143896
  H     .18937650   .32955449   .18756561
  H     .24956024   .43819746   .51694737
  H     .30867712   .22169204   .51133214
  C     .18360859   .45594646   .28055253
  C     .08940956   .50938522   .33631953
  C     .05174364   .56939488   .27547636
  C     .10867405   .57747505   .15748756
  C     .20299090   .52491556   .10098399
  C     .24018144   .46486975   .16180621
  H     .03993725   .50303690   .42733395
  H    -.02491829   .60971222   .31939807
  H     .07859811   .62426197   .10983218
  H     .24907459   .53089884   .00910104
  H     .31651128   .42473056   .11734902
  C     .31579376   .33069132   .65898255
  C     .24784641   .27929336   .73371620
  C     .28142468   .28081880   .85612307
  C     .38506177   .33317910   .90601893
  C     .45360334   .38449127   .83279096
  C     .41802526   .38339803   .71071849
  H     .16475371   .23853724   .69646240
  H     .22503917   .24092530   .91232791
  H     .41483735   .33388309  1.00127254
  H     .53788915   .42489034   .87009737
  H     .47493101   .42308221   .65435313
  C     .24857660   .20363375   .27469565
  C     .31120642   .20062811   .15636755
  C     .31066494   .13977039   .09320900
  C     .24729089   .08056723   .14738962
  C     .18457579   .08274559   .26486165
  C     .18517446   .14358481   .32780976
  H     .36677646   .24616202   .11500109
  H     .36216206   .13836609   .00199127
  H     .24863003   .03277817   .09885543
  H     .13296770   .03673767   .30689245
  H     .13052916   .14515105   .41820085
