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Introduction
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THE STRUCTURE OF THE SYSTEM
THE CRYSTAL DATA FILE
Introduction
Input of the Crystal Data File
CCSL Free Format Input
Definitions for Free Format Items
Examples
Special Words
General Remarks on Crystal Data Cards
Routines to Read Specific Crystal Data Cards
Crystal Data Card Descriptions
Initial Letters
Systems of Axes
A
Atomic positions etc.
B
Bond lengths and angles
C
Cell parameters
D
Diffraction information
E
Extinction Correction Data
F
Form or scattering factors
G
Data for absorption and extinction corrections
I
Instructions to programs
J
Data for structure factor calculations using multipole form factors
L
Least Squares Refinement information
Words Concerned with LSQ Parameters
Words Concerned with Slack Constraints:
M
Map-drawing information
N
Title for job
P
Polarisation Data
Q
Data for magnetic structure factor calculations
S
Space group symmetry
T
Anisotropic temperature factors
U
Asymmetric unit definition
V
Space group representations
W
Information about atomic wave-functions
X
Left free for the user
Y and Z
Comments
P.J. Brown - Institut Laue Langevin, Grenoble, FRANCE. e-mail brown@ill.fr
