title glucosamine sulfate / flat plate
lebail bhca.hkl 150
lambda 1.15
lattice 12.196 14.684 8.040 90.22 96.80 97.92
spacegroup P-1
symm -1 (+ means no inversion  - would include inversion)
1 0 0  0 1 0  0 0 1   0 0 0
molecule 0 43
  26 Fe 0.007488792 -0.002961113 0.588868128 1   
  7 N -2.017561089 -0.005117108 0.114063018  1
  6 C -2.818491212 1.110140627 -0.087912499   1
  6 C -4.203737112 0.656377248 -0.189532145  1
  6 C  -4.253653499 -0.670828523 -0.019517501 1
  6 C  -2.865909616 -1.067269286 0.131407221  1
  6 C  -2.436716202 -2.401464143 0.202044422 1
  7 N  -0.031089934 -2.003588183 0.115942074 1
  6 C  -1.132390259 -2.832215432 0.162047396 1 
  6 C  -0.724016581 -4.203158245 0.050175089  1
  6 C  0.613453986 -4.188492238 -0.104706967  1
  6 C  1.094753053 -2.835926355 -0.062443005  1
  6 C  2.37970018 -2.424338092 -0.139543615  1
  7 N  1.996836969 -0.005117108 0.114063018  1
  6 C  2.806799654 -1.12247464 -0.055385683 1 
  6 C  4.182787867 -0.678106041 -0.088378776 1 
  6 C  4.233458866 0.643677405 0.01556254  1
  6 C  2.841314179 1.063461072 0.144570498  1
  6 C  2.441694249 2.404475108 0.214123293  1 
  7 N  0.030299043 2.007741155 0.115942074  1
  6 C  1.109785222 2.842801963 0.230782511  1
  6 C  0.709252658 4.254735459 0.136100159  1
  6 C  -0.616111687 4.198491311 -0.02397014 1
  6 C  -1.101620259 2.845859505 -0.01463844 1 
  6 C  -2.377760095 2.406565673 -0.12804611 1 
  6 C -5.320833064 1.701314314 -0.446926838  1
  6 C  -5.405321608 -1.673006178 0.028237046  1
  6 C  -1.630318925 -5.414091734 0.100425063 1 
  6 C  1.555962416 -5.413308804 -0.408242013 1
  6 C  5.354602668 -1.683175814 -0.27007404  1
  6 C  1.692883245 5.465433969 0.298361861  1
  6 C  -1.542469521 5.480895886 -0.179778111 1 
  6 C  5.434416409 1.539707229 0.045248598  1 
  6 C  3.020  -4.935  0.0  1
  6 C  3.963  -6.160  0.0  1
  8 O  5.192  -5.996  0.0  1
  8 O  3.4905  -7.3064  0.0  1
  6 C 6.6951  -0.913  0.0  1
  6 C  7.8669  -1.9181  0.0  1
  8 O  9.0366  -1.5066  0.0  1
  8 O  7.6384  -3.1369  0.0  1
  6 C  -1.0104  6.6670  0  1
  6 C  -5.1566  -2.949  0  1
params 14
0 360
0 360
0 360
0 1
0 1
0 1
0 360
0 360
0 360
0 360
0 360
0 360
0 360
0 360
structure 43
getmol 0
rot_body_var z  1 
rot_body_var x  2
rot_body_var z  3
rot_axis 33 34  7  35 36
rot_axis 28 33  8  34 35 36
rot_axis 10 28  9  33 34 35 36
rot_axis 37 38  10 39 40
rot_axis 29 37  11 38 39 40
rot_axis 15 29  12 37 38 39 40
rot_axis 22 31  13 41
rot_axis 4 26   14 42
putmol 0 0 0 4 5 6
endstructure
random
anneal 50 0.8 10000 0.001
pattern
end
