Simulation example input file for xnd
xnd_1.lst
# lines of remarks are allowed in the header with xnd 1.09
# before the lines or a code like these
 0   # max cycles
 # tables to be read
 1 0 0
 # number of experiments
 # and of phases
  1 1
 # coef
 0.300 0.500 0.900
 # method...
 0 2 0 2 1 0
 #printing codes
 3 3 0
 0
#xnd_0.new (not used)
 1 xnd_1.hkl  # used
 9 xnd_1.plg  # +2 noheader +4 addend +8 semi
 # last code
  0 0
 0

# the symetry group
R-3MHP # this local definition overides the sym file definition 
T 1 1 6
  x,y,z;    -y,x-y,z;    y-x,-x,z
  -y,-x,z;   x,x-y,z;    y-x,y,z


# description of the experiments
# one set of blocks foreach experiment

 1  0  1  0  1  2  250.000
 SIMULATED PATTERN
 250.000 10.0 0.05 50.0 

# the wavelength block 
 1
    1.596   0        1       0
    0       0        0.303   0

# the background block 
 1
         65   0
         1   0
   
  
# alignment characteristics block
 1
    0.318    0        0    0
    0 	     0	      0	   0

# instrumental widths block
 1
    0        0        0.412449  0
    0        0        0         0

# instrumental assymetry block
 1    
    0        0       
   -0.06044  0     
    0        0     

# description of the phases
# one set of blocks for each phase

 0 0  250.000
 LEAD PHOSPHOVANADATE   X=0.75

# scale factor block
 1
   0.00131312  0     0 0

  R-3MHP
 1  1  6  0  0  1

# cell parameters group

 1
      0      0	  5.59571   0
   5.59571   0    20.3564   0
	90   0         90   0
       120   0

# prefered orientation definition
 1
# prefered orientation block
 1
     -0.19001  0
	  0 0
	  0 0
# the following width and assym blocks do not contain anything
# they are here just to show were they are read 
# orientation definition for width and assym
0
# line width block
1
   0   0     0    0
   0   0     0    0
   0   0     0    0
# line assym block
1
   0   0     0    0

# one block foreach atom
 PB1 PB 0
 1
            0   0
            0   0
            0   0
          0.5   0
			0.8 0

 PB2 PB 0
 1
            0   0
            0   0
	 0.211076   0
            1   0
			0.8 0

 P P 0
 1
            0   0
            0   0
		  0.40  0
         0.75   0
	0.8 0

 V V 0
 1
            0   0
            0   0
		  0.40  0
         0.25   0
		0.8 0

 OX1 O 0
 1
            0   0
            0   0
		   0.32 0
            1   0
			1.0 0

 OX2 O 0
 1
	-0.153 0
	 0.153 0
	 0.427 0
	 3   0
	 1.0 0

# description of restraints on bond lengths
 2  0
 250.000000
2 10.0
 1
		  2.6  0
     PB1      OX1  X+1/3, Y-1/3, Z-1/3
     PB2      OX1  X+1/3, Y+1/3, Z+1/3
1 0.001
 1
		  2.8   0
     PB1      OX2  X+1/3, Y-1/3, Z-1/3

# last refinement parameters
0.001  12
# end of file comments