# trioxane cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      9.36735913
_cell_length_b      9.36735913
_cell_length_c      8.15995424
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma  120
_cell_formula_units_Z  6
_symmetry_space_group_name_H-M   R3c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O     .15161219   .01517542   .03261554
  C     .13488150   .14994571  -.02505478
  O    -.01517542   .13643677   .03261554
  C    -.14994571  -.01506421  -.02505478
  O    -.13643677  -.15161219   .03261554
  C     .01506421  -.13488150  -.02505478
  H     .23674759   .26302293   .02611324
  H    -.26302293  -.02627533   .02611324
  H     .02627533  -.23674759   .02611324
  H     .13602370   .15097124  -.16067454
  H    -.15097124  -.01494753  -.16067454
  H     .01494753  -.13602370  -.16067454
