Based on this analysis, the coordinates of the Br atom can be calculated:
Notice that peak 1 has been translated one unit cell length in the z-direction and that
peak 2 has been arbitraily identified as the 0, ½ - 2y, ½ vector; this
is all perfectly legal and was done just to ensure that positive coordinates would result. At this
point, the coordinates of Br have been found to be x = 0.083, y = 0.125, and
z = 0.478. The third peak in the Patterson map can be used as a check - there should be
a 2x, 2y, 2z type peak at u = 0.166, v = 0.250, w = 0.952
and there is (within experimental error):
Now the phase angles of all the reflections can be approximated from the location of the heavy atom:
and an approximate Fourier electron density map can be calculated:
which should reveal the locations of the other atoms in the structure.