FILEID collect      Mon Apr  4 0  4.00        02/27/07 14:20:39 2007jmw0002  
SITEID Southampton
TITLE  /diska/2007jmw0002                       
CHEM   C7H8O3S1 
CELL     10.0118    4.3353   16.6170   90.0000  106.2905   90.0000    692.290 
CELLSD    0.0008    0.0003    0.0014    0.0000    0.0018    0.0000     0.094 
ORT1     -1.0429699e-01  -8.9984768e-03  -1.8033923e-02 
ORT2     -8.5503408e-04   9.7807249e-04   6.0151780e-02 
ORT3     -4.0624284e-03   2.3081732e-01  -9.5794564e-04 
SOURCE MO     0.71073   0.70930   0.71359   2.00000    0.00    0.00 
LIMITS  -45.00   60.00 -210.00  210.00 -360.00  360.00 -100.00  100.00 -360.00  360.00 
MORPH  Lath
DNSMET ? 
CCOLOR   Colourless
CSIZE  0.25 x 0.06 x 0.01
ADPAR      312.5000    288.0000      6.020000000512 
ADCOR       -0.6068      0.2648      0.0000     -0.3965      0.0412      0.0691 
BRAVAIS Monoclinic(b-unique)  P  
FACE      1.00  0.00  0.00     0.070 
FACE     -1.00  0.00  0.00     0.020 
FACE      0.00  1.00  0.00     0.300 
FACE      0.00 -1.00  0.00     0.300 
FACE      0.00  0.00  1.00     0.030 
FACE      0.00  0.00 -1.00     0.060