The SaveXYZ(file,molecule) command saves the molecule's geometry to an XYZ file.

The SaveXYZ(molecule) command opens a file dialogue for selecting the directory and entering the filename file.

The molecule is a Maple list of lists.  Each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates.

The format of molecule is the standard format for molecular geometries in the QuantumChemistry package.

Note: The XYZ format for a molecule with n number of atoms is as follows:
   
n
comment line
A${}_{\mathit{1}}$  X${}_{\mathit{1}}$  ${\mathit{Y}}_{\mathit{1}}$ $\mathit{ }{\mathit{Z}}_{\mathit{1}}$
A${}_{\mathit{2}}$  X${}_{\mathit{2}}$ $\mathit{ }{\mathit{Y}}_{\mathit{2}}$ $\mathit{ }{\mathit{Z}}_{\mathit{2}}$
...   
A${}_{\mathit{n}}$  X${}_{\mathit{n}}$ $\mathit{ }{\mathit{Y}}_{\mathit{n}}$ $\mathit{ }{\mathit{Z}}_{\mathit{n}}$

where $\mathrm{A\_\_i}\mathbf{\,}\mathbf{ }\mathrm{X\_\_i}\mathbf{\,}\mathbf{ }\mathrm{Y\_\_i}\mathbf{\,}\mathbf{ }\mathrm{Z\_\_i}\mathbf{ }\mathbf{ } \mathrm{are} \mathrm{the} \mathrm{chemical} \mathrm{symbol} \mathrm{of} \mathrm{the} \mathrm{atom}\mathbf{ }\mathit{i} and \mathrm{its} \mathrm{corresponding} \mathrm{Cartesian} \mathrm{coordinates}\, \mathrm{respectively}\. \mathrm{Note} \mathrm{the} \mathrm{units} \mathrm{are} \mathrm{generally} in \mathrm{Angstrom} or \mathrm{Bohr}\.$

$\mathrm{with}\left(\mathrm{QuantumChemistry}\right)\:$

$\mathrm{molecule}≔\left[\left[''H''\,0.\,0.\,0.\right]\,\left[''F''\,0.\,0.\,0.95\right]\right]$

$\mathrm{molecule}≔\left[\left[''H''\,0.\,0.\,0.\right]\,\left[''F''\,0.\,0.\,0.95000000\right]\right]$

$\mathrm{SaveXYZ}\left(''hf.txt''\,\mathrm{molecule}\right)$

$\mathrm{molecule} ≔ \mathrm{ReadXYZ}\left(''hf.txt''\right)\;$

$\mathrm{molecule}≔\left[\left[''H''\,0.\,0.\,0.\right]\,\left[''F''\,0.\,0.\,0.95000000\right]\right]$