fix orbit_groups sortingfix orbit_groups sorting

Co-authored-by: Rhys Goodall <rhys.goodall@outlook.com>

matbench_discovery/structure/prototype.py

@@ -142,17 +142,12 @@ def get_protostructure_label(
     spg_num = symmetry_data.number
 
     # Group sites by orbit
-    orbit_groups: list[list[int]] = []
-    current_orbit: list[int] = []
-
-    for idx, orbit_id in enumerate(symmetry_data.orbits):
-        if not current_orbit or orbit_id == symmetry_data.orbits[current_orbit[0]]:
-            current_orbit += [idx]
-        else:
-            orbit_groups += [current_orbit]
-            current_orbit = [idx]
-    if current_orbit:
-        orbit_groups += [current_orbit]
+    orbit_groups: dict[int, list[int]] = {}
+
+    for idx, orbit_id in enumerate(moyo_data.orbits):
+        if orbit_id not in orbit_groups:
+            orbit_groups[orbit_id] = []
+        orbit_groups[orbit_id].append(idx)
 
     # Create equivalent_wyckoff_labels from orbit groups
     element_dict: dict[str, int] = {}
@@ -166,7 +161,7 @@ def get_protostructure_label(
                 str.maketrans("", "", string.digits)
             ),
         )
-        for orbit in orbit_groups
+        for orbit in orbit_groups.values()
     ]
     equivalent_wyckoff_labels = sorted(
         equivalent_wyckoff_labels, key=lambda x: (x[0], x[2])