[Ifeffit] Converting PDF files to CIF files for usage in Artemis

[Ed Han]

Dear All,

In the upcoming fall, my research group plans on performing XAS studies
observing the Hf L3-edge for various Hf-Al intermetallic samples.

In preparation for the experiments, I am looking for CIF files of the
various Hf-Al intermetallic systems, including HfAl3, HfAl2, Hf4Al3, etc.

Upon scavenging through a multitude of crystallographic databases, I was
not able to find any CIF files of Hf-Al intermetallics. However, I have
acquired powder diffraction files (PDF) for said intermetallics.

Seeing as how PDFs cannot be used in Artemis for EXAFS data analysis (to my
knowledge), is there a way to convert PDFs into CIFs? I have attached one
of the PDF files to demonstrate what information it contains.

I would really appreciate your help!

Regards,
Edmund Han
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PDF#97-024-8537: QM=Calculated; d=Calculated; I=(Unknown)
Hafnium Aluminide (1/3)
HfAl3	
Radiation=CuKa1	Lambda=1.5406	Filter=
Calibration=	2T=21.706-89.581	I/Ic(RIR)=8.84
Ref: Calculated from FIZ#248537 (09/22/15) by Jade

Cubic, Pm-3m (221)	Z=1
CELL: 4.091 x 4.091 x 4.091 <90.0 x 90.0 x 90.0>	P.S=
Density(c)=6.292	Density(m)=	Mwt=	Vol=68.5	
Ref: Ibid.

Strong Lines: 2.36/X 4.09/X 2.89/8 2.05/5 1.83/4 1.23/3 1.45/3 1.67/3
NOTE: FIZ#248537: "Phase stability and electronic structure of the HfAl3 compound", Colinet, C.;Pasturel, A., Physical Review, Serie 3.
B - Condensed Matter (18,1978-), v64 (2001) 205102-1-205102-11, Electron structure calculation.
Standard deviation missing in cell constants.
Structure calculated theoretically.
Structure type : Auricupride-AuCu3.
No R value given in the paper.
At least one temperature factor missing in the paper.

2-Theta    d(�)   I(f)  ( h k l)   Theta  1/(2d)   2pi/d  n^2  
 21.706  4.0910   95.4  ( 1 0 0)  10.853  0.1222  1.5359    1
 30.886  2.8928   78.6  ( 1 1 0)  15.443  0.1728  2.1720    2
 38.068  2.3619  100.0  ( 1 1 1)  19.034  0.2117  2.6602    3
 44.244  2.0455   48.0  ( 2 0 0)  22.122  0.2444  3.0717    4
 49.799  1.8296   39.4  ( 2 1 0)  24.900  0.2733  3.4343    5
 54.931  1.6701   28.7  ( 2 1 1)  27.466  0.2994  3.7621    6
 64.358  1.4464   29.0  ( 2 2 0)  32.179  0.3457  4.3441    8
 68.787  1.3637   17.3  ( 2 2 1)  34.393  0.3667  4.6076    9
 73.086  1.2937   11.5  ( 3 1 0)  36.543  0.3865  4.8568   10
 77.289  1.2335   32.5  ( 3 1 1)  38.645  0.4054  5.0939   11
 81.424  1.1810    9.4  ( 2 2 2)  40.712  0.4234  5.3204   12
 85.514  1.1346    7.4  ( 3 2 0)  42.757  0.4407  5.5376   13
 89.581  1.0934   13.4  ( 3 2 1)  44.791  0.4573  5.7466   14