American Mineralogist Crystal Structure Database

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Daubreelite
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Lo Presti L, Destro R
 
Journal of Chemical Physics 128 (2008) 044710-9
Experimental and theoretical charge density distribution of the colossal
magnetoresistive transition metal sulfide FeCr2S4
T = 23 K
Locality: synthetic
_database_code_amcsd 0017554
9.9763 9.9763 9.9763 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Fe     .125   .125   .125 .00231 .00231 .00231       0       0       0
Cr       .5     .5     .5 .00173 .00173 .00173 -.00004 -.00004 -.00004
S    .25954 .25954 .25954 .00232 .00232 .00232 -.00013 -.00013 -.00013
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