# PETN cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     9.46809110
_cell_length_b     9.46809110
_cell_length_c     6.71676017
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P-421c'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .00000000   .00000000   .00000000
  C    -.05957883   .12130405   .12734861
  O     .04849053   .15980494   .27003049
  N     .01658336   .28936168   .37498585
  O     .10510754   .31638614   .50070272
  O    -.08988166   .35269309   .32737659
  H    -.08577471   .21264928   .03403576
  H    -.15449923   .08696238   .20770729
  C     .05957883  -.12130405   .12734861
  O    -.04849053  -.15980494   .27003049
  N    -.01658336  -.28936168   .37498585
  O    -.10510754  -.31638614   .50070272
  O     .08988166  -.35269309   .32737659
  H     .08577471  -.21264928   .03403576
  H     .15449923  -.08696238   .20770729
  C    -.12130405  -.05957883  -.12734861
  O    -.15980494   .04849053  -.27003049
  N    -.28936168   .01658336  -.37498585
  O    -.31638614   .10510754  -.50070272
  O    -.35269309  -.08988166  -.32737659
  H    -.21264928  -.08577471  -.03403576
  H    -.08696238  -.15449923  -.20770729
  C     .12130405   .05957883  -.12734861
  O     .15980494  -.04849053  -.27003049
  N     .28936168  -.01658336  -.37498585
  O     .31638614  -.10510754  -.50070272
  O     .35269309   .08988166  -.32737659
  H     .21264928   .08577471  -.03403576
  H     .08696238   .15449923  -.20770729
