Material name Pyrite
Composition FeS2
Chemical formula weight 119.98
System Cubic
Temperature (ºC) r.t.
a (Å), b (Å), c (Å) 5.4281(1) 5.4281(1) 5.4281(1) @
α (deg), β (deg), γ (deg) 90 90 90 @
Unit cell volume (Å3) 159.9
Calculated density (g/p3) 4.98
Z 4
Space group Pa3 (No.205)
atom site g x/a y/b z/c B2)
Fe 4a 1 0 0 0 0.25
S 8c 1 0.38504(5) 0.38504(5) 0.38504(5) 0.30
Comment B values were calculated on the basis of βij values in the reference.

Reference: S.L. Finklea III, L. Cathey, and E.L. Amma, Acta Crystallographica A, 32, 529 (1976).