# triphenylbenzene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.33143419
_cell_length_b     19.66997290
_cell_length_c     11.17992522
_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     .22010544   .32980603   .28212878
  C     .21938594   .39180815   .34391542
  C     .25063971   .39093766   .46754058
  C     .28105327   .32993720   .52948398
  C     .27972304   .26877684   .46519530
  C     .24966344   .26794766   .34128481
  H     .18871390   .32947494   .18695641
  H     .24999011   .43853572   .51727952
  H     .30922238   .22132101   .51163771
  C     .18369715   .45633747   .28019228
  C     .08950275   .50988338   .33613093
  C     .05187199   .57007715   .27501469
  C     .10875547   .57820159   .15665657
  C     .20304227   .52553553   .09998892
  C     .24024509   .46531461   .16107699
  H     .04006666   .50344971   .42740659
  H    -.02472825   .61049701   .31896892
  H     .07852775   .62508930   .10877789
  H     .24879526   .53156490   .00778884
  H     .31644198   .42506620   .11654717
  C     .31614020   .33067792   .65978539
  C     .24803244   .27916616   .73472954
  C     .28128890   .28070721   .85758814
  C     .38482594   .33317500   .90762783
  C     .45355328   .38459106   .83417072
  C     .41824573   .38350819   .71165157
  H     .16507937   .23834569   .69730263
  H     .22486917   .24075939   .91402322
  H     .41441394   .33387302  1.00320563
  H     .53765649   .42504511   .87170944
  H     .47516774   .42325227   .65504564
  C     .24852655   .20318016   .27437068
  C     .31123563   .20020570   .15572186
  C     .31054648   .13918693   .09221070
  C     .24714142   .07980709   .14650489
  C     .18452748   .08192847   .26434870
  C     .18505091   .14295931   .32761478
  H     .36685981   .24589628   .11445056
  H     .36169268   .13778137   .00066536
  H     .24833627   .03189700   .09771923
  H     .13319850   .03572416   .30637850
  H     .13046984   .14455870   .41826878
