NaCl
 1.0
   0.00000000  2.82028000  2.82028000
   2.82028000  0.00000000  2.82028000
   2.82028000  2.82028000  0.00000000
Na Cl
1 1
Direct
   0.00000000  0.00000000  0.00000000 # Na
   0.50000000  0.50000000  0.50000000 # Cl