# C60 cryst-a optimized by PBE-D3paw600
data_nolabel
_cell_length_a                  14.13206498
_cell_length_b                  14.13206498
_cell_length_c                  14.13206498
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pa-3
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,y+1/2,-z+1/2
-z,x+1/2,-y+1/2
-y,z+1/2,-x+1/2
x,-y+1/2,z+1/2
z,-x+1/2,y+1/2
y,-z+1/2,x+1/2
-x+1/2,-y,z+1/2
-z+1/2,-x,y+1/2
-y+1/2,-z,x+1/2
x+1/2,y,-z+1/2
z+1/2,x,-y+1/2
y+1/2,z,-x+1/2
x+1/2,-y+1/2,-z
z+1/2,-x+1/2,-y
y+1/2,-z+1/2,-x
-x+1/2,y+1/2,z
-z+1/2,x+1/2,y
-y+1/2,z+1/2,x
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .22157616   .11272671  -.03821195
  C     .24222707   .01960851  -.06468543
  C     .11866923   .13182424  -.17812798
  C     .00642289   .24548562  -.05467150
  C     .06050398   .20316237   .13513444
  C     .20625498   .06367585   .12889296
  C     .15871079   .17002850  -.09607097
  C     .24548562  -.05467150   .00642289
  C     .13999361   .03508572  -.20568907
  C    -.03508572   .20568907  -.13999361
  C    -.03821195   .22157616   .11272671
  C     .13513444   .06050398   .20316237
  C     .10145235   .22792379  -.03306620
  C     .20568907  -.13999361  -.03508572
  C     .05467150  -.00642289  -.24548562
  C    -.13182424   .17812798  -.11866923
  C    -.09607097   .15871079   .17002850
  C     .11272671  -.03821195   .22157616
  C     .12889296   .20625498   .06367585
  C     .17812798  -.11866923  -.13182424
  C    -.01960851   .06468543  -.24222707
  C    -.14996455   .20048158  -.01993932
  C    -.03306620   .10145235   .22792379
  C     .17002850  -.09607097   .15871079
  C     .20316237   .13513444   .06050398
  C     .20048158  -.01993932  -.14996455
  C     .01993932   .14996455  -.20048158
  C    -.06468543   .24222707   .01960851
  C     .06367585   .12889296   .20625498
  C     .22792379  -.03306620   .10145235
  C    -.22157616  -.11272671   .03821195
  C    -.24222707  -.01960851   .06468543
  C    -.11866923  -.13182424   .17812798
  C    -.00642289  -.24548562   .05467150
  C    -.06050398  -.20316237  -.13513444
  C    -.20625498  -.06367585  -.12889296
  C    -.15871079  -.17002850   .09607097
  C    -.24548562   .05467150  -.00642289
  C    -.13999361  -.03508572   .20568907
  C     .03508572  -.20568907   .13999361
  C     .03821195  -.22157616  -.11272671
  C    -.13513444  -.06050398  -.20316237
  C    -.10145235  -.22792379   .03306620
  C    -.20568907   .13999361   .03508572
  C    -.05467150   .00642289   .24548562
  C     .13182424  -.17812798   .11866923
  C     .09607097  -.15871079  -.17002850
  C    -.11272671   .03821195  -.22157616
  C    -.12889296  -.20625498  -.06367585
  C    -.17812798   .11866923   .13182424
  C     .01960851  -.06468543   .24222707
  C     .14996455  -.20048158   .01993932
  C     .03306620  -.10145235  -.22792379
  C    -.17002850   .09607097  -.15871079
  C    -.20316237  -.13513444  -.06050398
  C    -.20048158   .01993932   .14996455
  C    -.01993932  -.14996455   .20048158
  C     .06468543  -.24222707  -.01960851
  C    -.06367585  -.12889296  -.20625498
  C    -.22792379   .03306620  -.10145235
