TITLE N-butane in ordered phase II
# Monoclinic unit cell
CELL 5.708 5.1743 7.8705 90. 105.98 90. 
#
#  7 atom basis
#
AT C1  0.13052 -0.01999  0.05930
AT C2  0.27543  0.23466  0.08955
AT H1  0.12339 -0.10175  0.18500
AT H2  0.22267 -0.16282 -0.00060
AT H3  0.45745  0.20544  0.17688
AT H4  0.29379  0.31234 -0.03446
AT H5  0.18503  0.37948  0.14920
#
# Add centro-symmetry
#
SY -x,-y,-z
# Add 2/1 screw axis and glide plane
SY-x,1/2+y,1/2-z;x,1/2-y,1/2+z 
# Generate unit cell corners
ADD
# Expand by one unit cell in X and Y directions
du 1+x,y,z
du x,1+y,z
END