CFL Format
This is an example of input file as CFL format
Title NiFePO5
! a b c alpha beta gamma
Cell 7.1882(2) 6.3924(2) 7.4847(3) 90.000 90.000 90.000
!
! Space Group
Spgr P n m a
! label Spc x y z Biso occ
Atom Ni NI2+ 0.0000 0.0000 0.0000 0.74 0.5
Atom Fe FE+3 0.1443(9) 0.2500 0.7074(2) 0.63 0.5
Atom P P5+ 0.3718(9) 0.2500 0.1424(2) 0.79 0.5
Atom O1 O2- 0.3988(9) 0.2500 0.64585(2) 0.71 0.5
Atom O2 O-2 0.19415(4) 0.2500 0.0253(4) 0.70 0.5
Atom O3 O-2 0.0437(2) 0.2500 0.4728(2) 0.83 0.5
Atom O4 O-2 0.3678(2) 0.0566(1) 0.2633(2) 0.77 1.0
! Instructions for Bond_STR
DISTANCE ! Calculation and output of distances and angles
!RESTRAINS ! Uncomment for restraints file for FullProf
DMAX 3.4 2.7 ! Fixing maximum distances dmax_dis and dmax_angl
! For angle calculations dmax_angl /= 0 (defaults: 3.2 0.0)
Giving the oxidation state of the ions
Name of the element followed by +/-n or n+/- being "n" the assumed valence.
Giving the standard deviations
The standard deviations can be given in parenthesis (as usual) but immediately following the last number. No space is permitted between the value and its standard deviation.
Comments
The symbol "!" is used as a comment.
FullProf Suite 2010