#!/usr/bin/python

import System
from math import sqrt


# a scales the lattice vectors (it's 1/2 the lattice parameter)
a=1.0
m=4.480389e-26

cell=[
  2*a,2*a,0,
  2*a,0,2*a,
  0,2*a,2*a,
]

atoms=[
  [ "Al", m ],
  [ "Al2", m ],
]

sites=[
  [ 0*a,0*a,0*a,             1 ],
  [ 1*a,1*a,0*a,             0 ],
  [ 1*a,0*a,1*a,             1 ],
  [ 0*a,1*a,1*a,             0 ],
  [ 2*a,1*a,1*a,             1 ],
  [ 1*a,2*a,1*a,             1 ],
  [ 1*a,1*a,2*a,             1 ],
  [ 2*a,2*a,2*a,             0 ],
]

bonds=[
  [ 0,0, 1*a,1*a,0*a,            10.4578, 10.3657,  0.0000,
                                 10.3657, 10.4578,  0.0000,
                                  0.0000,  0.0000, -2.6322 ],
  [ 1,1, 1*a,1*a,0*a,            10.4578, 10.3657,  0.0000,
                                 10.3657, 10.4578,  0.0000,
                                  0.0000,  0.0000, -2.6322 ],
  [ 0,1, 1*a,1*a,0*a,            10.4578, 10.3657,  0.0000,
                                 10.3657, 10.4578,  0.0000,
                                  0.0000,  0.0000, -2.6322 ],
  [ 1,0, 1*a,1*a,0*a,            10.4578, 10.3657,  0.0000,
                                 10.3657, 10.4578,  0.0000,
                                  0.0000,  0.0000, -2.6322 ],

  [ 0,0, 2*a,0*a,0*a,             2.4314,  0.0000,  0.0000,
                                  0.0000, -0.1351,  0.0000,
                                  0.0000,  0.0000, -0.1351 ],
  [ 1,1, 2*a,0*a,0*a,             2.4314,  0.0000,  0.0000,
                                  0.0000, -0.1351,  0.0000,
                                  0.0000,  0.0000, -0.1351 ],
  [ 0,1, 2*a,0*a,0*a,             2.4314,  0.0000,  0.0000,
                                  0.0000, -0.1351,  0.0000,
                                  0.0000,  0.0000, -0.1351 ],
  [ 1,0, 2*a,0*a,0*a,             2.4314,  0.0000,  0.0000,
                                  0.0000, -0.1351,  0.0000,
                                  0.0000,  0.0000, -0.1351 ],

  [ 0,0, 2*a,1*a,1*a,             0.0986, -0.1819, -0.1819,
                                 -0.1819, -0.2366, -0.2862,
                                 -0.1819, -0.2862, -0.2366 ],
  [ 1,1, 2*a,1*a,1*a,             0.0986, -0.1819, -0.1819,
                                 -0.1819, -0.2366, -0.2862,
                                 -0.1819, -0.2862, -0.2366 ],
  [ 0,1, 2*a,1*a,1*a,             0.0986, -0.1819, -0.1819,
                                 -0.1819, -0.2366, -0.2862,
                                 -0.1819, -0.2862, -0.2366 ],
  [ 1,0, 2*a,1*a,1*a,             0.0986, -0.1819, -0.1819,
                                 -0.1819, -0.2366, -0.2862,
                                 -0.1819, -0.2862, -0.2366 ],

  [ 0,0, 2*a,2*a,0*a,             0.1363,  0.3753,  0.0000,
                                  0.3753,  0.1363,  0.0000,
                                  0.0000,  0.0000,  0.1854 ],
  [ 1,1, 2*a,2*a,0*a,             0.1363,  0.3753,  0.0000,
                                  0.3753,  0.1363,  0.0000,
                                  0.0000,  0.0000,  0.1854 ],
  [ 0,1, 2*a,2*a,0*a,             0.1363,  0.3753,  0.0000,
                                  0.3753,  0.1363,  0.0000,
                                  0.0000,  0.0000,  0.1854 ],
  [ 1,0, 2*a,2*a,0*a,             0.1363,  0.3753,  0.0000,
                                  0.3753,  0.1363,  0.0000,
                                  0.0000,  0.0000,  0.1854 ],

  [ 0,0, 3*a,1*a,0*a,            -0.3003, -0.3239,  0.0000,
                                 -0.3239,  0.1842,  0.0000,
                                  0.0000,  0.0000,  0.2603 ],
  [ 1,1, 3*a,1*a,0*a,            -0.3003, -0.3239,  0.0000,
                                 -0.3239,  0.1842,  0.0000,
                                  0.0000,  0.0000,  0.2603 ],
  [ 0,1, 3*a,1*a,0*a,            -0.3003, -0.3239,  0.0000,
                                 -0.3239,  0.1842,  0.0000,
                                  0.0000,  0.0000,  0.2603 ],
  [ 1,0, 3*a,1*a,0*a,            -0.3003, -0.3239,  0.0000,
                                 -0.3239,  0.1842,  0.0000,
                                  0.0000,  0.0000,  0.2603 ],

  [ 0,0, 2*a,2*a,2*a,            -0.1412,  0.1990,  0.1990,
                                  0.1990, -0.1412,  0.1990,
                                  0.1990,  0.1990, -0.1412 ],
  [ 1,1, 2*a,2*a,2*a,            -0.1412,  0.1990,  0.1990,
                                  0.1990, -0.1412,  0.1990,
                                  0.1990,  0.1990, -0.1412 ],
  [ 0,1, 2*a,2*a,2*a,            -0.1412,  0.1990,  0.1990,
                                  0.1990, -0.1412,  0.1990,
                                  0.1990,  0.1990, -0.1412 ],
  [ 1,0, 2*a,2*a,2*a,            -0.1412,  0.1990,  0.1990,
                                  0.1990, -0.1412,  0.1990,
                                  0.1990,  0.1990, -0.1412 ],

  [ 0,0, 3*a,2*a,1*a,             0.1828,  0.0397, -0.0747,
                                  0.0397, -0.2207, -0.0214,
                                 -0.0747, -0.0214, -0.0173 ],
  [ 1,1, 3*a,2*a,1*a,             0.1828,  0.0397, -0.0747,
                                  0.0397, -0.2207, -0.0214,
                                 -0.0747, -0.0214, -0.0173 ],
  [ 0,1, 3*a,2*a,1*a,             0.1828,  0.0397, -0.0747,
                                  0.0397, -0.2207, -0.0214,
                                 -0.0747, -0.0214, -0.0173 ],
  [ 1,0, 3*a,2*a,1*a,             0.1828,  0.0397, -0.0747,
                                  0.0397, -0.2207, -0.0214,
                                 -0.0747, -0.0214, -0.0173 ],

  [ 0,0, 4*a,0*a,0*a,            -0.0681,  0.0000,  0.0000,
                                  0.0000, -0.0202,  0.0000,
                                  0.0000,  0.0000, -0.0202 ],
  [ 1,1, 4*a,0*a,0*a,            -0.0681,  0.0000,  0.0000,
                                  0.0000, -0.0202,  0.0000,
                                  0.0000,  0.0000, -0.0202 ],
  [ 0,1, 4*a,0*a,0*a,            -0.0681,  0.0000,  0.0000,
                                  0.0000, -0.0202,  0.0000,
                                  0.0000,  0.0000, -0.0202 ],
  [ 1,0, 4*a,0*a,0*a,            -0.0681,  0.0000,  0.0000,
                                  0.0000, -0.0202,  0.0000,
                                  0.0000,  0.0000, -0.0202 ],
]

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