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. 2012 May 28;2:426. doi: 10.1038/srep00426

Table 1. Crystallographic data and Rietveld refinement data for NaFe2Se2.

Temperature (K) 297
Space group I4/mmm
Fw 292.6
a (Å) 3.7846(4)
c (Å) 17.432(1)
V (Å3) 249.69(4)
Z 2
Rp 2.18%
Rwp 3.05%
Rexp 1.77%
GoF-index 1.7
Atomic parameters  
Na 2a (0, 0, 0)
Occ (Na) 0.67(2)
Fe 4d (0, 0.5, 0.25)
Se 4e (0, 0, z)
  z = 0.3311(4)
Bond length (Å)  
Na-Se 3.979 (5) ×8
Fe-Se 2.362 (4) ×4
Fe-Fe 2.676 (3) ×4
Bond angles (deg.) 111.0 (1) ×4
  106.5 (2) ×2