CrystalMaker Guide: CCL Data Files

The CCL format is a flexible format often used for controlling least-squares refinement of crystal structures.

CCL Output Files

The CCL file listed below was generated at the Rutherford-Appleton Laboratory, England, for Rietveld profile refinement of neutron powder data. Each line begins with a single-character "card" which identifies the type of data on the rest of line. CrystalMaker reads the "A"(atom), "S" (symmetry) and "C" (cell parameter) cards. The remaining cards are ignored.

N Leucite: (tetragonal form, I41/a, 100 deg C, run 2177) Z Z Atom coordinates: Z Name x y z ITF SITE A K 0.36628 0.36535 0.11714 0.00000 A Al1 0.05816 0.39671 0.16544 0.00000 1.15898 A Al2 0.16851 0.61241 0.12795 0.00000 1.09160 A Al3 0.39327 0.64060 0.08633 0.00000 1.15535 A O1 0.13076 0.31362 0.11114 0.00000 A O2 0.09267 0.51045 0.13100 0.00000 A O3 0.14546 0.67899 0.22693 0.00000 A O4 0.13417 0.68387 0.03584 0.00000 A O5 0.28922 0.57730 0.12120 0.00000 A O6 0.48407 0.61753 0.16647 0.00000 Z Z Temperature factors: Z Name type B11 B22 B33 B23 B13 B12 T K 2 3.08227 3.60303 8.72175 -1.40161 -0.41780 0.41179 T Al1 2 2.31015 1.62830 2.09483 -0.07154 -0.57991 -0.03895 T Al2 2 2.61028 1.40379 1.68022 0.27654 -0.35900 -0.28226 T Al3 2 2.38851 1.59443 1.40649 0.22217 0.29850 0.37947 T O1 2 3.61923 1.97148 3.40467 -0.99642 0.62805 0.62841 T O2 2 2.47345 1.48581 3.81207 0.26933 -0.26403 -0.72886 T O3 2 3.17707 2.02727 1.59188 0.17123 0.78885 -0.39212 T O4 2 3.57495 2.26867 2.37049 0.35573 0.51183 0.51005 T O5 2 1.41798 2.66029 3.59918 0.50156 0.16053 0.27390 T O6 2 2.10489 2.42872 1.56017 0.44132 -0.62086 0.13770 Z Z Form factors. 1 ==> neutron scattering lengths Z Name b F K 1 0.36700 F O 1 0.58050 F Al 1 0.34490 Z Z Cell parameters C 13.08966 13.08966 13.75299 90.000 90.000 90.000 Z Z Symmetry elements S 1/2+X,1/2+Y,1/2+Z S -X,-Y,-Z S -X,1/2-Y,Z S 3/4-Y,1/4+X,1/4+Z Z Z Some control parameters. I NCYC 5 MCOR 0 PRIN 0 PRFO 0 PRPR 2 PRFC 2 BMIN 1.5 BMAX 3.2 Z Z Statement for subsequent calculation of bond lengths B BOND Z Z Refinement type as regards treatment of background L REFI -11 Z Generation of scan indices (sgb) L RTYP 1 35000.00 120000.00 L WGHT 3 Z Parameters for instrumental effects. L THE2 168.32943 L ZERO -25.1969 L PKCN 96.0505 -2.7089 L SCAL 4.25247 Z Peak profile parameters (sgb) L PKFN TAUF 8.0000 0.0000 2.6000 L PKFN TAUS 8.0000 35.0000 0.0000 L PKFN SIGM 5.0000 0.0000 184.6261 2.9742 L PKFN GAMM 10.0000 0.0000 17.7172 -0.4071 ZL PKFN SIGM 5.0000 0.0000 403.4952 2.7768 L PKFN SWCH 1.0000 4.0889 0.6902 Z Background parameters: coefficients in a polynomial series L BACK 2 185.32263 -8.32725 4.20362 -13.18662 -5.73850 -4.09562 4.90978 Z Z Constrains stoichiometry L RELA 2 1.0 Al1 SITE 1.0 Al2 SITE 1.0 Al3 SITE Z Z What to vary in the refinement. L VARY ONLY SCAL 1 ALL BACK L VARY A* C* ZERO 1 PKCN 2 SIGM 2 SIGM 3 GAMM 2 GAMM 3 L VARY ALL XYZ L VARY ALL BIJ L VARY Al1 SITE Al2 SITE Al3 SITE

You should ensure that all the symmetry cards for your spacegroup are present in the input file.

CrystalMaker can also import CCL files that contain spacegroup symbols on the "S"line-designated by the "GRUP" control card, e.g.,

S GRUP I M A 2

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