# cubane cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.26758054
_cell_length_b      5.26758054
_cell_length_c      5.26758054
_cell_angle_alpha  72.71507544
_cell_angle_beta   72.71507544
_cell_angle_gamma  72.71507544
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'R-3:R'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .11799988   .11799988   .11799988
  C     .19091431  -.10645870  -.20252390
  C    -.10645870  -.20252390   .19091431
  C    -.20252390   .19091431  -.10645870
  C     .20252390  -.19091431   .10645870
  C    -.11799988  -.11799988  -.11799988
  C    -.19091431   .10645870   .20252390
  C     .10645870   .20252390  -.19091431
  H     .21288139   .21288139   .21288139
  H     .34426591  -.19152029  -.36638479
  H    -.19152029  -.36638479   .34426591
  H    -.36638479   .34426591  -.19152029
  H     .36638479  -.34426591   .19152029
  H    -.21288139  -.21288139  -.21288139
  H    -.34426591   .19152029   .36638479
  H     .19152029   .36638479  -.34426591
