# carbazole cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.52375171
_cell_length_b                  19.01963937
_cell_length_c                   5.68144747
_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     .23577737   .11965986  -.20019491
 C     .17605185   .06995663  -.03811078
 C     .09075365   .08999171   .17192615
 C     .06422732   .16061397   .22628729
 C     .12357438   .21188138   .06765430
 C     .20807942   .19048586  -.14582364
 H     .30286325   .10426117  -.36209511
 H     .19524108   .01428365  -.07584456
 H     .04438981   .04984058   .29410760
 H    -.00123448   .17539448   .38988425
 C     .23577737   .38034014  -.20019491
 C     .17605185   .43004337  -.03811078
 C     .09075365   .41000829   .17192615
 C     .06422732   .33938603   .22628729
 C     .12357438   .28811862   .06765430
 C     .20807942   .30951414  -.14582364
 H     .30286325   .39573883  -.36209511
 H     .19524108   .48571635  -.07584456
 H     .04438981   .45015942   .29410760
 H    -.00123448   .32460552   .38988425
 N     .25487921   .25000000  -.27138496
 H     .32878051   .25000000  -.42102948
