Chalcopyrite
	Hall S R, Stewart J M
	Acta Crystallographica B29 (1973) 579-585
	The crystal structure refinement of chalcopyrite, CuFeS2
	5.289 5.289 10.423 90 90 90 I-42d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu 0 0 0 .0184 .0184 .0197 0 0 0
	Fe 0 0 .5 .0117 .0117 .0118 0 0 0
	S .2574 .25 .125 .0113 .0132 .0136 0 0 .0014
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