# carbazoleNO2b cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  10.48159914
_cell_length_b                   5.31543416
_cell_length_c                  17.3769027
_cell_angle_alpha                90
_cell_angle_beta                 99.7429541
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+3/2,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .58677837  -.09734408  -.19733045
 C     .60771131   .05933872  -.25834095
 C     .53020997   .27274932  -.27933208
 C     .42774890   .33232112  -.24073927
 C     .40344448   .17571303  -.18011253
 C     .48477019  -.03568214  -.15871910
 H     .64692316  -.26161617  -.18019451
 H     .68532922   .01362326  -.29044340
 H     .55079823   .39461989  -.32618013
 H     .36866015   .49824642  -.25731700
 C     .26522921  -.07794021  -.01769361
 C     .15975349   .07936436  -.01210277
 C     .12784982   .27712384  -.06427932
 C     .20296535   .32818835  -.12202351
 C     .30944293   .17736106  -.12788602
 C     .34078854  -.03239783  -.07607907
 N     .29421514  -.28311912   .03590436
 O     .39382649  -.40964030   .03100456
 O     .22152304  -.32929597   .08383921
 H     .10458815   .04180534   .03429110
 H     .04367263   .39326111  -.06015917
 H     .17693785   .48451612  -.16222008
 N     .44461787  -.15609093  -.09590536
 H     .48800185  -.31052046  -.06802277
