#!/usr/bin/python

import System
from math import sqrt


a=2.0
m=9.5434588e-26  # Fe57 atomic mass in kg

cell=[
  a,0,0,
  0,a,0,
  0.5*a,0.5*a,0.5*a,
]

atoms=[
  [ "Fe", m ],
]

sites=[
  [ 0,0,0,             0 ],
]

bonds=[
  [ 0,0, 1,1,1,                                  14.0204730984, 13.728626922, 13.728626922,
                                                 13.728626922, 14.0204730984, 13.728626922,
                                                 13.728626922, 13.728626922, 14.0204730984],
  [ 0,0, 2,0,0,                                  12.7260386071, 0.00, 0.00,
                                                 0.00, 1.12829539481, 0.00,
                                                 0.00, 0.00, 1.12829539481],
  [ 0,0, 2,2,0,                                  0.528188124818, -0.812218746041, 0.00,
                                                 -0.812218746041, 0.528188124818, 0.00,
                                                 0.00, 0.00, -0.255887221714],
  [ 0,0, 3,1,1,                                  -0.599915270319, -0.331387258384, -0.331387258384,
                                                 -0.331387258384, 0.0500653710191, 0.699796903591,
                                                 -0.331387258384, 0.699796903591, 0.0500653710191],
  [ 0,0, 2,2,2,                                  -0.485087389817, 0.67376129053, 0.67376129053,
                                                 0.67376129053, -0.485087389817, 0.67376129053,
                                                 0.67376129053, 0.67376129053, -0.485087389817],
]

System.write(cell,atoms,sites,bonds,"cubic")
