Re: CIF for Pyrrhotite 4C
Can anyone help me with a CIF file for Pyrrhotite 4C. The CIF output from ICSD #42491 gives SG 15 setting F12/d1 which is not recognized by TOPAS. ICSD http://icsdweb.fiz-karlsruhe.de/ also gives a more recent entry for Fe7S8 Pyrrhotite 4C in setting C12/c1 (if you have access to the full database). ICSD itself will draw a 3D interactive structure using Java (Jmol) if you simply click on the formula. To construct the FeS octahedrae, check select, select the Fe atoms with the mouse, then check create. Powell, A.V.;Vaqueiro, P.;Knight, K.S.;Chapon, L.C.;Sanchez, R.D. Structure and magnetism in synthetic pyrrhotite Fe7S8: a powder neutron-diffraction study (2004) Phys.Rev., Serie 3.B - Condensed Matter 70, 014415-1-014415-12 _ Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48 +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ _
RE: CIF for Pyrrhotite 4C
Hi Doug You can add new setting in the file SGCOM5.CPP where entries are in the form of computer adapted symbols by Uri Shmueli, Acta Cryst. (1984). A40, 559-567. I am probably wrong but my guess for F12/d1 is FMCI1A000P2D003 where I used the a+b face-diagonal rotation matrix of 2D, consistency of the rotation operators are checked. The ICSD prvides a means of obtaining the equivalent positions thus you can check if the string generated equivalent positions matches the ICSD equivalent positions; this check is useful especially as a lot of symmetry is redundant. Thus if your CIF file has equivalent positions then the job is easy. If not then not so easy. For example, in the ICSD you will find two distinctly different sets of equivalent positions for A12/a1 with one of them being the standard setting. Contact me off the list if the CIF has equivalent positions. cheers alan -Original Message- From: Allen, Douglas R. [mailto:[EMAIL PROTECTED] Sent: Saturday, 3 February 2007 8:02 AM To: rietveld_l@ill.fr Subject: CIF for Pyrrhotite 4C Can anyone help me with a CIF file for Pyrrhotite 4C. The CIF output from ICSD #42491 gives SG 15 setting F12/d1 which is not recognized by TOPAS. I found an entry in the ICDD database from the Linus Pauling file which shows the setting A12/A1 but when the CIF file is exported the same unrecognizable F12/d1 appears. How can I convert this CIF file to something that does not crash TOPAS. Doug Allen Phelps Dodge Process Technology Center This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Este mensaje (incluyendo los archivos adjuntos) esta dirigido solo al receptor senalado y puede contener informacion de caracter privilegiada, privada o confidencial. Si usted no es el receptor senalado o bien ha recibido este mensaje por error, por favor notifique inmediatamente al remitente y elimine el mensaje original. Cualquier otro uso de este mensaje de correo electronico esta prohibido.
