# nAt nEla nElb nCore nRyd 8 12 11 0 0 # Znuc x y z C 0.00000000 0.00000000 0.83050732 C 0.00000000 2.30981224 -0.38722841 C 0.00000000 -2.30981224 -0.38722841 H 0.00000000 0.00000000 2.87547067 H 0.00000000 4.06036949 0.65560561 H 0.00000000 -4.06036949 0.65560561 H 0.00000000 2.41059890 -2.42703281 H 0.00000000 -2.41059890 -2.42703281