Python writer to create XYZ samples from ASE atoms objects

ase_to_prismatic_writer.py

def save_cell_for_prismatic(sample, name, path=""):
    "Auto-adds 'prismatic' to filename"
	import os
	import numpy as np
    
	if path == "":
		path = os.getcwd()
	
    name += "_Prismatic"
	total = np.zeros(len(sample.numbers), dtype=[('Z', 'int8'), ("x", 'float'), ("y", 'float'), ("z", 'float'), ('occ', 'int'), ('dw', 'float')])
	total['Z'] = sample.numbers
	total['x'], total['y'], total['z'] = sample.positions.T
	total["occ"] = 1
	total['dw'] = 0.004
	
	header = "Test cell" + "\n\t" + " ".join(str(x)[:6] for x in sample.positions.max(axis=0))
	footer ="-1"
	np.savetxt(os.path.join(path, name + ".xyz"), total, fmt="%s", header=header, footer=footer, comments="")