# naphthalene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   7.805168
_cell_length_b                   5.9171485
_cell_length_c                   8.0806648
_cell_angle_alpha                90
_cell_angle_beta                114.2854508
_cell_angle_gamma                90
_cell_formula_units_Z            2
_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    -.33021237   .01906951  -.24745704
 C    -.22374245   .16452682  -.11024299
 C    -.03773523   .10678744   .01095629
 C     .07558976   .25321270   .15291473
 C     .25564391   .19153476   .26920071
 H    -.47245118   .06722319  -.33975252
 H    -.28017390   .32716301  -.09332439
 H     .01767745   .41507613   .16923729
 H     .34029384   .30523015   .37860618
 C     .33021237  -.01906951   .24745704
 C     .22374245  -.16452682   .11024299
 C     .03773523  -.10678744  -.01095629
 C    -.07558976  -.25321270  -.15291473
 C    -.25564391  -.19153476  -.26920071
 H     .47245118  -.06722319   .33975252
 H     .28017390  -.32716301   .09332439
 H    -.01767745  -.41507613  -.16923729
 H    -.34029384  -.30523015  -.37860618
