2-S-methylthiouracil, C5H6N2OS; SMTU; P-1 
Projection on (010) p2                                                                 
    0    0    0    0    0
    0    0    0    0    0    0    0
  5.508  8.522  80.83  0.71073
99
1.0   0.0   35.9  2.0   2.0
2.0   0.0   13.0  2.0   2.0
3.0   0.0    8.5  2.0   2.0
4.0   0.0   15.0  2.0   2.0
5.0   0.0   14.4  2.0   2.0
6.0   0.0    1.1  2.0   2.0
-6.0   0.0    6.4  2.0   2.0
-5.0   1.0    6.2  2.0   2.0
-4.0   1.0    1.0  2.0   2.0
-3.0   1.0   32.5  2.0   2.0
-2.0   1.0   21.8  2.0   2.0
-1.0   1.0   12.1  2.0   2.0
 0.0   1.0   30.4  2.0   2.0
 1.0   1.0   28.5  2.0   2.0
 2.0   1.0   25.4  2.0   2.0
 3.0   1.0    2.5  2.0   2.0
 4.0   1.0   11.5  2.0   2.0
 5.0   1.0   17.8  2.0   2.0
 6.0   1.0    3.5  2.0   2.0
-6.0   2.0    3.7  2.0   2.0
-5.0   2.0    2.6  2.0   2.0
-4.0   2.0    1.8  2.0   2.0
-3.0   2.0    4.5  2.0   2.0
-2.0   2.0   24.8  2.0   2.0
-1.0   2.0    1.9  2.0   2.0
 0.0   2.0    6.3  2.0   2.0
 1.0   2.0   12.4  2.0   2.0
 2.0   2.0   38.2  2.0   2.0
 3.0   2.0   19.8  2.0   2.0
 4.0   2.0   10.2  2.0   2.0
 5.0   2.0    4.3  2.0   2.0
 6.0   2.0    3.3  2.0   2.0
-5.0   3.0    1.0  2.0   2.0
-4.0   3.0    1.0  2.0   2.0
-3.0   3.0    8.2  2.0   2.0
-2.0   3.0    6.5  2.0   2.0
-1.0   3.0   14.6  2.0   2.0
 0.0   3.0    4.5  2.0   2.0
 1.0   3.0   24.8  2.0   2.0
 2.0   3.0    2.3  2.0   2.0
 3.0   3.0    1.0  2.0   2.0
 4.0   3.0    8.2  2.0   2.0
 5.0   3.0    4.1  2.0   2.0
 6.0   3.0    3.5  2.0   2.0
-5.0   4.0    6.4  2.0   2.0
-4.0   4.0   12.0  2.0   2.0
-3.0   4.0    6.2  2.0   2.0
-2.0   4.0   11.1  2.0   2.0
-1.0   4.0    7.4  2.0   2.0
 0.0   4.0   24.0  2.0   2.0
 1.0   4.0   18.5  2.0   2.0 
 2.0   4.0    4.2  2.0   2.0
 3.0   4.0    9.6  2.0   2.0
 4.0   4.0    3.3  2.0   2.0
 5.0   4.0    1.9  2.0   2.0
 6.0   4.0    2.9  2.0   2.0
-5.0   5.0    2.8  2.0   2.0
-4.0   5.0    1.5  2.0   2.0
-3.0   5.0    5.1  2.0   2.0
-2.0   5.0   10.8  2.0   2.0
-1.0   5.0    7.6  2.0   2.0
 0.0   5.0    2.4  2.0   2.0
 1.0   5.0   21.1  2.0   2.0
 2.0   5.0    1.9  2.0   2.0
 3.0   5.0    6.2  2.0   2.0
 4.0   5.0    8.9  2.0   2.0
 5.0   5.0    6.6  2.0   2.0
-4.0   6.0    5.2  2.0   2.0
-3.0   6.0    2.5  2.0   2.0
-2.0   6.0   18.1  2.0   2.0
-1.0   6.0   10.9  2.0   2.0
 0.0   6.0    8.3  2.0   2.0
 1.0   6.0   12.0  2.0   2.0
 2.0   6.0   11.8  2.0   2.0
 3.0   6.0   13.4  2.0   2.0
 4.0   6.0    2.8  2.0   2.0
 5.0   6.0    2.4  2.0   2.0
-3.0   7.0    4.9  2.0   2.0
-2.0   7.0    6.4  2.0   2.0
-1.0   7.0    2.6  2.0   2.0
 0.0   7.0    9.0  2.0   2.0
 1.0   7.0    4.3  2.0   2.0
 2.0   7.0    2.0  2.0   2.0
 3.0   7.0    5.2  2.0   2.0
 4.0   7.0    1.0  2.0   2.0
 5.0   7.0    1.0  2.0   2.0
-3.0   8.0    1.0  2.0   2.0
-2.0   8.0    1.3  2.0   2.0
-1.0   8.0    1.0  2.0   2.0
 0.0   8.0    6.3  2.0   2.0
 1.0   8.0    2.6  2.0   2.0
 2.0   8.0    7.5  2.0   2.0
 3.0   8.0    4.5  2.0   2.0
 4.0   8.0    3.6  2.0   2.0
-1.0   9.0    7.8  2.0   2.0
 0.0   9.0    5.9  2.0   2.0
 1.0   9.0    6.0  2.0   2.0
 2.0   9.0    8.8  2.0   2.0
 3.0   9.0    3.1  2.0   2.0
    0
   50   50
p2
    0
    2
  0.0  1.0  0.0  1.0
  0.0 -1.0  0.0 -1.0
   5
C                                                                                                                                          
5.000000   2.310000  20.843900   1.020000  10.207500                                                                                       
1.588600   0.568700   0.865000  51.651200   0.215600                                                                                       
N                                                                                                                                             
2.000000  12.212600   0.005700   3.132200   9.893300                                                                                       
2.012500  28.997500   1.166300   0.582600 -11.529000  
O                                                                                                                                            
1.000000   3.048500  13.277100   2.286800   5.701100                                                                                       
1.546300   0.323900   0.867000  32.908900   0.250800                                                                                       
S
1.000000   6.905300   1.467900   5.203400  22.215100
1.437900   0.253600   1.586300  56.172000   0.866900                                                                                       
H                                                                                                                                             
6.000000   0.489918  20.659300   0.262003   7.740390                                                                                       
0.196767  49.551900   0.049879   2.201590   0.001305    
6.0	7.0	8.0	16.0	1.0
2
3.5