# OPV3-Me cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.31676067
_cell_length_b      5.84356139
_cell_length_c     38.88727619
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M  'Pbca'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .01973690   .38284022  -.12253389
  C     .08427776   .29968289  -.15428457
  C     .06179376   .42458360  -.18451926
  C    -.02465233   .63839683  -.18430628
  C    -.08520440   .72455832  -.15254518
  C    -.06344613   .60078834  -.12231576
  C    -.05240231   .77361060  -.21673044
  C     .03873711   .23895194  -.09218051
  C    -.03589432   .27773352  -.06080315
  C    -.01797109   .13198977  -.03069478
  C    -.08258712   .21337336   .00128304
  C    -.06437141   .08637376   .03121526
  H     .15260581   .13396802  -.15503668
  H     .11435937   .35568897  -.20867517
  H    -.15101938   .89180393  -.15162277
  H    -.11395482   .67359283  -.09831382
  H     .03281646   .70848422  -.23779202
  H    -.19600411   .76619560  -.22518456
  H    -.01982027   .95521903  -.21274025
  H     .11954336   .08367506  -.09620400
  H    -.11650240   .43309896  -.05669146
  H    -.14757899   .38106904   .00234354
  H    -.11684545   .15687015   .05521804
  C    -.01973690  -.38284022   .12253389
  C    -.08427776  -.29968289   .15428457
  C    -.06179376  -.42458360   .18451926
  C     .02465233  -.63839683   .18430628
  C     .08520440  -.72455832   .15254518
  C     .06344613  -.60078834   .12231576
  C     .05240231  -.77361060   .21673044
  C    -.03873711  -.23895194   .09218051
  C     .03589432  -.27773352   .06080315
  C     .01797109  -.13198977   .03069478
  C     .08258712  -.21337336  -.00128304
  C     .06437141  -.08637376  -.03121526
  H    -.15260581  -.13396802   .15503668
  H    -.11435937  -.35568897   .20867517
  H     .15101938  -.89180393   .15162277
  H     .11395482  -.67359283   .09831382
  H    -.03281646  -.70848422   .23779202
  H     .19600411  -.76619560   .22518456
  H     .01982027  -.95521903   .21274025
  H    -.11954336  -.08367506   .09620400
  H     .11650240  -.43309896   .05669146
  H     .14757899  -.38106904  -.00234354
  H     .11684545  -.15687015  -.05521804

