(View/Download Chem3D .cc2 Files)
Each Chem3D unit cell file was created by importing Cartesian
coordinate data. A unit cell data file can be created using any
simple text editor and the details about the file structure can
be found in the Chem3D Help Files and in the User Guide.
The following Cartesian coordinate .cc2 data files for the
various unit cells are available for viewing or downloading*:
Calcite or Calcium Carbonate
Fluorite or Calcium Fluoride
Cuprite or Copper(I) Oxide
Halite or Sodium Chloride
Rutile or Titanium Oxide
Sphalerite or Zinc Sulfide
Wurtzite or Zinc Sulfide
* For best results the following entries should be added to
the Cartesian Coordinates 2.TBL file using the Table Editor
feature in Chem3D:
| 301 | Zn metal | Zn | 0.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 111 | Na metal | Na | 0.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 168 | S anion | S | -2.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 291 | Cu I ion | Cu | 1.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 85 | O anion | O | -2.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 228 | Ti IV ion | Ti | 4.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 822 | Pb II ion | Pb | 2.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 840 | Po metal | Po | 0.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 780 | Pt metal | Pt | 0.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 800 | Hg metal | Hg | 0.000 | 0.000 | 0 | 0 Ligand | 0.000 | 0.000 | 0.000 | Single |
| 4 | C sp co2 | C | 0.000 | 0.000 | 0 | Linear | 2.000 | 0.000 | 0.000 | Double |
| 7 | O sp2 co2 | O | 0.000 | 0.000 | 0 | 1 Ligand | 1.000 | 0.000 | 0.000 | Double |
(Be sure to back up your original file before making these
additions.)
A typical coordinate data file is shown below. The first line
contains the number of species in the model and the unit cell
parameters. Each subsequent line consists of an atom label, the
atom serial number, the fractional unit cell coordinates, and the
identification of the atom type. If desired, information about
the covalent bonding in polyatomic ions can also be included.
22 5.451 5.451 5.451 90 90 90
Ca++ 1 0 0 0 200
Ca++ 2 0 0 1 200
Ca++ 3 0 1 0 200
Ca++ 4 1 0 0 200
Ca++ 5 1 0 1 200
Ca++ 6 1 1 0 200
Ca++ 7 0 1 1 200
Ca++ 8 1 1 1 200
Ca++ 9 0 0.5 0.5 200
Ca++ 10 1 0.5 0.5 200
Ca++ 11 0.5 0 0.5 200
Ca++ 12 0.5 1 0.5 200
Ca++ 13 0.5 0.5 0 200
Ca++ 14 0.5 0.5 1 200
F- 15 0.25 0.25 0.25 90
F- 16 0.25 0.75 0.75 90
F- 17 0.75 0.25 0.75 90
F- 18 0.75 0.75 0.25 90
F- 19 0.75 0.75 0.75 90
F- 20 0.25 0.25 0.75 90
F- 21 0.25 0.75 0.25 90
F- 22 0.75 0.25 0.25 90