A method has been developed which allows the simultaneous refinement o
f X-ray powder diffraction data and one or more EXAFS spectra from the
same sample using a single set of coordinates to describe the structu
re. The atomic positions are refined together with isotropic thermal f
actors, peak shape and amplitude parameters, and the EXAFS energy zero
s for each absorption edge. The program determines the point symmetry
and radial coordinates of each site occupied by an atom for which EXAF
S data are available, allowing a full multiple scattering calculation
to be performed for each site. Mixed or partial occupancy of sites is
permitted. Where correlations between atoms can be calculated, as with
copper for which Debye theory can be used, EXAFS mean-square displace
ments can be derived from the isotropic thermal factors, otherwise eit
her the correlations or the EXAFS mean-square relative displacements m
ust be introduced as separate variables. The method potentially allows
us to accurately determine the position of oxygen and other light ato
ms in materials where the diffraction pattern is dominated by heavy at
oms, and to determine the occupancy of sites where elements of similar
scattering amplitude are involved. Results are particularly good wher
e the EXAFS of several absorbing atoms are available.