Import ICSD File [ File menu (Startup) or File menu (Graphics)]
See the Import File dialog for general aspects of importing atomic-structure data files.
Five types of ICSD file are supported, classified according to source:
1) Files from the CD-ROM database, accessed by the program RETRIEVE (see below for the CD-ROM program FINDIT). The RETRIEVE files must be written from the DATA window using the PRINT option, not as export files (if there is sufficient demand, export files may be supported). That is, the file should be a copy of what is shown on the screen in the RETRIEVE program.
2) Files from the CD-ROM database, accessed by the newer program FINDIT (see above for the CD-ROM program RETRIEVE). As for RETRIEVE, the exported file must be a copy of what is in the results window. FINDIT can also write CIF files.
3) Files from the Canadian Scientific Numeric Database System (CAN/SND ). This service may no longer be available. The files are referred to as CRYSTIN, but are different from original 4) CRYSTIN files.
4) Original CRYSTIN files, available from the Netherlands CAOS information system, from ETH (Switzerland) and perhaps other sources.
5) Files from the the ICSD World Wide Web site (barns.ill.fr/dif/icsd/). The "raw" (ICSD) data format for this source is unreliable and is not shown in the menus. The data should be exported in one of the formats which is supported by ATOMS. Unfortunately again, these exported files may be incorrect - certainly the exported CIF files often violate many of the CIF rules and may be unreadable without modification (see CIF files).
In CAN/SND files, ATOMS will use the "NA:" line for the title; in RETRIEVE and original CRYSTIN files, ATOMS will use the first "MINR" line if present, otherwise it will use the "NAME" line.
ATOMS actually distinguishes among the four different readable file types by reading part of the main title or "Collection" line, which gives the ICSD index number:
1) RETRIEVE - " COL Collection Code " or " COL ICSD Collection Code"
2) FINDIT - "*data for ICSD #"
3) CANSND - "ID: "
4) ORIGINAL - " **** COLLECTION CODE COL= "
5) WWW - " COL ICSD Collection Code " with "DATE=" in the same line
In each case the index number follows the above excerpt. Note that in all file types except CANSND and FINDIT there is always a blank character in the first column.
The different ICSD entries in the various import options exist only to allow different file extensions for the Open File dialog - when ATOMS opens and tries to read any ICSD file it will determine the file type itself according to the "Collection" line.
Please contact Shape Software if you have ICSD files which cannot be read by one of these options. The best procedure is to send samples of the files by email or on a floppy diskette.