# biphenylene cryst optimized by PBE-D3paw900, orbs=[[1,2],[3,4,5,6]]
data_nolabel
_cell_length_a                   5.77750306
_cell_length_b                  10.40005653
_cell_length_c                  19.47550129
_cell_angle_alpha                90
_cell_angle_beta                 90.9601038
_cell_angle_gamma                90
_cell_formula_units_Z            6
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .04970184   .07601561   .03171474
 C     .07421402   .17232542   .07976473
 C    -.11181456   .18705419   .12584231
 C    -.30598398   .10788395   .12298490
 C    -.33020929   .00812127   .07362882
 C    -.15038653  -.00496720   .02862020
 C    -.04970184  -.07601561  -.03171474
 C    -.07421402  -.17232542  -.07976473
 C     .11181456  -.18705419  -.12584231
 C     .30598398  -.10788395  -.12298490
 C     .33020929  -.00812127  -.07362882
 C     .15038653   .00496720  -.02862020
 H     .22542129   .23463710   .08339831
 H    -.10191305   .26171748   .16507220
 H    -.44281523   .12192522   .16010943
 H    -.48344283  -.05275516   .07270657
 H    -.22542129  -.23463710  -.08339831
 H     .10191305  -.26171748  -.16507220
 H     .44281523  -.12192522  -.16010943
 H     .48344283   .05275516  -.07270657
 C     .27043838   .01074169   .30644904
 C     .08909524   .00100961   .26009867
 C     .11656296  -.09149173   .20719766
 C     .31421784  -.16722978   .20270723
 C     .50266461  -.15552287   .25018704
 C     .47573802  -.06555365   .30123860
 C     .57549707  -.00014423   .36434744
 C     .76003169   .01409119   .40923068
 C     .73187919   .10672578   .46194020
 C     .53055326   .17885087   .46773798
 C     .34067070   .16452090   .42108294
 C     .36899551   .07488749   .36998848
 H    -.06725103   .05909671   .26272301
 H    -.02123872  -.10257388   .16876058
 H     .32586835  -.23682844   .16113374
 H     .65656463  -.21520163   .24527219
 H     .92065882  -.03988143   .40518919
 H     .87218035   .12243988   .49901838
 H     .52081781   .24884784   .50919706
 H     .18513240   .22274510   .42606471
