# nAt nEla nElb nCore nRyd
  6    8   8   0     0
# Znuc   x            y           z
C    0.00000000  1.26026583    0.00000000 
C    0.00000000  -1.26026583   0.00000000 
H    0.00000000  2.32345976    1.74287672 
H    0.00000000  -2.32345976   1.74287672
H    0.00000000  2.32345976    -1.74287672 
H    0.00000000  -2.32345976   -1.74287672