Refinement of CaSc2O4:Ce KCl flux


@XND  CYCLE = 10 ; SYM = 1


@MODES  LSQ = 1 ; ORDER = 2 ; ASYM = 1 ; STOP = 0.050000
@MODES  RELAX = 0.200000


@OUTPUT  NEW = 39 ; SYM = 3 ; DIF = 3 ; COR = 6


@OTHERS  VALID = 1



 PNMA #62
 O 1 1 4
  X, Y, Z;  -X+1/2, -Y, Z+1/2;  X+1/2, -Y+1/2, -Z+1/2;  -X, Y+1/2, -Z



@EXPER  TITLE = 'Philips' ; NATURE = 0 ; FILE = 1 ; LAMBDA = 2
@EXPER  BGROUND = 12

@DATA  SIZE = 6469 ; FILE = AJ-006.ASC


@LAMBDA  
          1.54056   0                           1   0         
      0.079999998   0                           0   0         
          1.54439   0                       0.498   0         
      0.079999998   0                           0   0         


@BGROUND  
   10.000           703.61243   1         
   15.000           463.21918   1         
   23.000           286.81674   1         
   27.000           230.87408   1         
   37.000            165.9828   1         
   40.000           141.23592   1         
   57.000           93.050888   1         
   77.000           63.083981   1         
   80.000           62.424503   1         
   90.000           62.651737   1         
  100.000           65.029236   1         
  110.000           81.219185   1         


@SETTING  
       0.04069823   1                           0   0         
                0   0                           0   0         


@INSTRU  
                0   0                  0.12472057   1         
     0.0088292714   1                           0   0         




@ASYM  
     0.0048172926   1                           0   0         
                0   0         



@PHASE  TITLE = 'CaSc2O4' ; NATURE = 0


@SCALE  
    0.00014357164   1                           0   0         


@CRYSTAL  SYMGRP = PNMA ; ATOM = 7


@CELL  
                0   0                   9.4628744   1         
         3.141772   1                    11.11232   1         
               90   0                          90   0         
               90   0         



@ATOM  NAME = Ca ; CHEM = CA ; CASE = 0


@COORD  
         0.245305   1                        0.25   0         
       0.65258485   1                           1   0         
        1.3321652   1         


@ATOM  NAME = Sc1 ; CHEM = SC ; CASE = 0


@COORD  
      0.081445999   1                        0.25   0         
       0.39192989   1                           1   0         
           1.2013   1         


@ATOM  NAME = Sc2 ; CHEM = SC ; CASE = 0


@COORD  
       0.57054317   1                        0.25   0         
       0.61220437   1                           1   0         
        1.2197695   1         


@ATOM  NAME = O1 ; CHEM = O ; CASE = 0


@COORD  
       0.29201028   1                        0.25   0         
       0.32851791   1                           1   0         
       0.78566498   1         


@ATOM  NAME = O2 ; CHEM = O ; CASE = 0


@COORD  
       0.37482694   1                        0.25   0         
      0.023553301   1                           1   0         
        0.6087687   1         


@ATOM  NAME = O3 ; CHEM = O ; CASE = 0


@COORD  
       0.47597072   1                        0.25   0         
       0.78420526   1                           1   0         
        1.2634834   1         


@ATOM  NAME = O4 ; CHEM = O ; CASE = 0


@COORD  
      0.080581352   1                        0.25   0         
      0.075704873   1                           1   0         
         1.148419   1         



 0  0

#  39 9310.047852 on Thu Oct  6 15:26:58 2011

#  38 9311.668945 on Thu Oct  6 15:26:40 2011
#  37 9311.650391 on Thu Oct  6 15:25:56 2011