XYZ file au-cart.xyz 4000 Au Gold 79 196.970001 0 1.360000 7.630000 79.000000 40.700000 40.700000 40.700000 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 TRUE FALSE 0 0.000000 0.000000 TRUE