Answer: no, you don't need to include those parameters (Rwp, RI, Rf) in your CIF file.
If you want to visualize the space where the atom can move due thermal effects, you should add the atomic displacement parameter B.
Those parameters (Rwp, RI, Rf) have to do with the Rietveld refinement method and MEM-based pattern fitting used to determine the crystal structure from a powder diffraction pattern and electronic density data:
Figure of merits:
Since refinement depends on finding the best fit
between a calculated and experimental pattern, it is important to have
a numerical figure of merit quantifying the quality of the fit. Below
are the figures of merit generally used to characterize the quality of
a refinement. They provide insight to how well the model fits the
observed data.
From Rietveld refinement
Profile residual (reliability factor):
$${\displaystyle R_{p}=\sum _{i}^{n}{\frac {|Y_{i}^{\text{obs}}-Y_{i}^{\text{calc}}|}{\sum _{i}^{n}Y_{i}^{\text{obs}}}}\times 100\%}$$
Weighted profile residual: Weighted profile residual:
$${\displaystyle R_{wp}=\left(\sum _{i}^{n}{\frac {w_{i}(Y_{i}^{\text{obs}}-Y_{i}^{\text{calc}})^{2}}{\sum _{i}^{n}w_{i}(Y_{i}^{\text{obs}})^{2}}}\right)^{\frac {1}{2}}\times 100\%}$$
Bragg residual:
$${\displaystyle R_{B}=\sum _{j}^{m}{\frac {|I_{j}^{\text{obs}}-I_{j}^{\text{calc}}|}{\sum _{i}^{n}I_{j}^{\text{obs}}}}\times 100\%}$$
Expected profile residual:
$${\displaystyle R_{\text{exp}}=\left({\frac {n-p}{\sum _{i}^{n}w_{i}(Y_{i}^{\text{obs}})^{2}}}\right)^{\frac {1}{2}}\times 100\%}$$
Goodness of fit:
$${\displaystyle \mathrm {X} ^{2}=\sum _{i}^{n}{\frac {(Y_{i}^{\text{obs}}-Y_{i}^{\text{calc}})^{2}}{n-p}}=\left({\frac {R_{wp}}{R_{\text{exp}}}}\right)}$$
From Maximum Entropy Method (MEM) based pattern fitting (MPF)
Reliability factor:
$${\displaystyle R_{l}=\sum _{h}{\frac {|I^{\text{obs}}(h)-I^{\text{calc}}(h)|}{\sum _{h}I^{\text{obs}}(h)}}}$$
References:
- H. M. Rietveld. A profile refinement method for nuclear and magnetic structures. Journal of Applied Crystallography, 2(2), 65–71 (1969). doi:10.1107/s0021889869006558.
- M. Takata , E. Nishibori and M. Sakata. Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites. Zeitschrift für Kristallographie - Crystalline Materials. 216, 71–86 (2001). doi:10.1524/zkri.216.2.71.20335
- F. Izumi. Beyond the ability of Rietveld analysis: MEM-based pattern fitting.. Solid State Ionics 172, 1–6 (2004). doi:10.1016/j.ssi.2004.04.023
