Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- {%- for a in molecule.atoms %} {{a.index|format("6.2")}}{{a.number|format("11.2")}}{{0|format("12.2")}}{{a.x|format("14.6")}}{{a.y|format("12.6")}}{{a.z|format("12.6")}} {%- endfor %} ---------------------------------------------------------------------