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CIF development

Mr Brian McMahon
Research and Development Officer
Chester, UK
E-Mail: cif-developers@iucr.org

                            Parma, 8 May 2000

Dear Brian,
   Here are some suggestions, about CIF, that are
results of my experience as Co-Editor of Acta C.

   (1) The names of the items should never be 
changed. If new items are added, the possibility 
of accepting the old ones should be kept all the 
time. CIF must be stable over time!   

   (2) Data in loops are frequently given in an
unformatted way (see e.g. SHELXL), so it is 
difficult to check for the presence of improper
characters or uncorrect sequences of data. It
would be advisable to have, from the checkcif
procedure, an ASCII output giving CIF with all 
its items in an ordered format so the authors 
can check in a easier way their files for grammar
errors, like improper dots, semicolons, tildes,
circumflexes, blanks, etc.

   (3) Tables should be made possible where data
from different structures can be easily compared.
This could be particularly useful for polystructure 

   (4) Unnecessary and disturbing comments should
be avoided.

   (5) Fortran routines connecting CIF with 
PARST97 and viceversa are available from my web 

   I hope that these comments can be of some use.
   Best wishes

Prof. Mario Nardelli
Dipartimento di Chimica Generale ed Inorganica,
  Chimica Analitica e Chimica Fisica   
Universita' di Parma
Viale delle Scienze 78
I-43100 Parma
Tel. +39 0521 905433
Fax  +39 0521 905557
E-mail: nardelli@ipruniv.cce.uniper.it

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