# carbazole cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.55051492
_cell_length_b     18.99886100
_cell_length_c      5.66913772
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   Pnma
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/2,z
x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
1-x,y+1/2,-z
1-x,1-y,-z
-x+1/2,1-y,z+1/2
-x+1/2,y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .23598043   .11948876  -.20040957
  C     .17605206   .06972630  -.03819354
  C     .09054730   .08979961   .17199607
  C     .06401666   .16051700   .22639412
  C     .12360630   .21184429   .06754368
  C     .20827900   .19041090  -.14612618
  H     .30314770   .10408257  -.36246772
  H     .19526168   .01399348  -.07593208
  H     .04415576   .04959088   .29432508
  H    -.00147159   .17533789   .39018799
  C     .23598043   .38051124  -.20040957
  C     .17605206   .43027370  -.03819354
  C     .09054730   .41020039   .17199607
  C     .06401666   .33948300   .22639412
  C     .12360630   .28815571   .06754368
  C     .20827900   .30958910  -.14612618
  H     .30314770   .39591743  -.36246772
  H     .19526168   .48600652  -.07593208
  H     .04415576   .45040912   .29432508
  H    -.00147159   .32466211   .39018799
  N     .25516786   .25000000  -.27185782
  H     .32907375   .25000000  -.42150536
