import os
import sys
from pymatgen.core.structure import Structure
from pymatgen.io.cif import CifWriter, CifParser
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
import spglib


infile = None
prec = 1.0e-3

argv = sys.argv
narg = len(argv)
if narg >= 2:
    infile = argv[1]
if narg >= 3:
    outfile = argv[2]
else:
    dir_path = os.path.dirname(infile)
    filebody, ext = os.path.splitext(infile)
    outfile = os.path.join(dir_path, f"{filebody}-symmetrized.cif")


print()
print(f"infile: {infile}")
print(f"outfile: {outfile}")


parser = CifParser(infile)
structure = parser.get_structures()[0]

dataset = spglib.get_symmetry_dataset(structure)
spacegroup = dataset['international']

writer = CifWriter(structure, symprec = prec)
writer.write_file(outfile)