import csv
from pymatgen.symmetry.groups import SpaceGroup


outfile = "spg-inf.csv"

labels = ["iSPG", "SPG name", "Crystal system", "Point group"]
data_list = []
for iSPG in range(1, 231):
    sg = SpaceGroup.from_int_number(iSPG)
    print(f"SPG#{iSPG}: {sg.symbol} {sg.crystal_system} {sg.point_group}")
    data_list.append([iSPG, sg.symbol, sg.crystal_system, sg.point_group])
    '''
    print("Symmetry Operations:")
    for op in sg.symmetry_ops:
        tau = op.translation_vector
        Rot = op.rotation_matrix
        print(f"Translation Vector (tau): {tau}")
        print(f"Rotation Matrix (Rot):\n{Rot}\n")
    '''
    
with open('spacegroup_data.csv', mode='w', newline='') as file:
    writer = csv.writer(file)
    writer.writerow(labels) 
    writer.writerows(data_list)