code: def set_coordinates(atoms, V, title="", decimals=8):
      
      N, D = V.shape
  
      fmt = "{:2s}" + (" {:15."+str(decimals)+"f}")*3
  
      out = list()
      out += [str(N)]
      out += [title]
  
      for i in range(N):
          atom = atoms[i]
          atom = atom[0].upper() + atom[1:]
          out += [fmt.format(atom, V[i, 0], V[i, 1], V[i, 2])]
  
      return "\n".join(out)
docs: Print coordinates V with corresponding atoms to stdout in XYZ format.
      Parameters
      ----------
      atoms : list
          List of atomic types
      V : array
          (N,3) matrix of atomic coordinates
      title : string (optional)
          Title of molecule
      decimals : int (optional)
          number of decimals for the coordinates
  
      Return
      ------
      output : str
          Molecule in XYZ format