xyz2tbl.py

if __name__ == "__main__":
    import sys
    if len(sys.argv) > 1:
        fname = str(sys.argv[1])
    else:
        fname = 'mol.xyz'

xyz = []
with open(fname,'r') as f:  
    next(f)
    comment_line = True
    for line in f:
        if comment_line:
            mname = str(line)
            comment_line = False
        else:
            try:
                (A,x,y,z) = line.split()
                xyz.append([str(A),float(x),float(y),float(z)])
            except:
                print("Found unknown line: {}".format(line))

with open('out.txt','a+') as o:
    o.write("""\\begin{{table}}
    \\centering
    \\caption{{Atomic coordinates of {} (\\AA ngstroms)}}
    \\label{{{}}}
    \\begin{{tabular}}{{ c c c c }}
    \\hline
    \\hline
    Atomic & & & \\\\
    Symbol & X & Y & Z \\\\
    \\hline""".format(mname,fname.strip('.xyz')))

    for atom in range(0,len(xyz)):
        o.write("""\n\t{0} & {1:10.6f} & {2:10.6f} & {3:10.6f} \\\\""".format(xyz[atom][0],xyz[atom][1],xyz[atom][2],xyz[atom][3]))

    o.write("""
    \\hline
    \\hline
    \\end{tabular}
\\end{table}\n""")