Chalcopyrite
Hall S R, Stewart J M
Acta Crystallographica B29 (1973) 579-585
The crystal structure refinement of chalcopyrite, CuFeS2
_database_code_amcsd 0009476
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