Chemical Crystallography

+ Frequently Asked Questions

+ Crystals Primer

+ Crystals User Guide

+ Crystals Manual

- Cameron Manual

1. Introduction

2. How To Get Started

3. Data Input

4. Outputting Data

5. Editing The Atom List

6. Obeying Files

7. Graphical Output Devices

8. View Direction Control

9. Include And Exclude

10. Drawing Style Control

11. Connectivity Control

12. Control Of Colour

13. Atom Labelling

14. Other Picture Controlling Commands

15. Symmetry Input

16. Crystal Packing Commands

17. Add And Move - Further Symmetry Related Commands

18. Distance And Angle Calculations

19. Information On Data Held Within The Program

20. Group Definitions

21. Miscellaneous Commands

22. How To Stop The Program

23. Menu Definition File

24. Some Useful Ideas

+ Index

Fri Jun 2 2000

Cameron Manual

Chapter 3: Data Input

3.1: Input of CRYSTALS List 5 files

At present data is read from CRYSTALS generated LIST5 files and CSSR files.

3.1: Input of CRYSTALS List 5 files

These files do not contain information on the dimensions of the unit cell. It is therefore necessary to use CELL to enter this information prior to the reading of the list 5 file.

CELL The syntax of this sub-command is :-

INPUT CELL a b c alpha beta gamma

ie we require six arguments - cell dimensions in angstroms and angles in degrees. Their values are assigned as shown above.
LIST5 This command requires as its argument the name of the file that contains the atomic coordinates. The syntax is :-
LIST5 nnnn.L5

NB The LIST5 command will not be accepted without the previous command CELL.

CSSR files are input by using INPUT CSSR. As with LIST5 files above it is advisable to input the symmetry information before inputting the atomic coordinates.

Related commands : OBEY, OUTPUT