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[Marino Vetuschi Zuccolini <zucco@dipteris.unige.it>]

Hello to all,

playing with a rhombohedral structure (carbonate minerals as calcite,  
R-3c, class 167 H-M) with abinit, I found that the fractional  
coordinates matrix here in the following it is not recognized as a  
member to that class but to class 148 H-M. it is a problem due to an  
insufficient number of digits or it is my fault?  Other software  
recognize unambiguously the structure as R-3c.

Many thanks for your help


Fe1      0.000000000  -0.000000000   0.000000000
Fe2      0.500000000   0.500000000   0.500000000
C        0.249919131   0.249919131   0.249919131
C        0.750080869   0.750080869   0.750080869
O       -0.019563280   0.519848977   0.249446873
O        0.519848977   0.249446873  -0.019563280
O        0.249446873  -0.019563280   0.519848977
O        0.019563280   0.480151023   0.750553127
O        0.480151023   0.750553127   0.019563280
O        0.750553127   0.019563280   0.480151023



*******************************************************
Marino Vetuschi Zuccolini
zucco@dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse -  
Università  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy