{% if molecule.unit_cell %} {{molecule.number_of_atoms + 3}} {% else %} {{molecule.number_of_atoms}} {% endif %}
{{molecule.title | urlencode }}
{% for a in molecule.atoms -%}
{{ a.symbol | format(width=3) }} {{a.x | format }} {{a.y | format }} {{a.z | format(align="left", prec=12, width=20) }}
{% endfor -%}
{# output unit cell translation vectors using dummy atom TV #}
{%- if molecule.unit_cell -%}
TV {% for v in molecule.unit_cell.va %} {{v | format}} {% endfor %}
TV {% for v in molecule.unit_cell.vb %} {{v | format}} {% endfor %}
TV {% for v in molecule.unit_cell.vc %} {{v | format}} {% endfor %}
{% endif %}