This is written as a for a user who already has diffraction data (X-ray or neutron) and a .pcr file.
! My refinement ! Cu Ka1, cubic phase RM ! Rietveld constant wavelength 1 ! Number of phases 0 0 0 0 0 0 0 0 0 0 0 0 20.000 100.000 0.020 ! 2theta min, max, step 0.000 0.000 0.000 ! Background (polynomial) 5 0.00 0.00 0.00 0.00 0.00 0 0 0 0 0 0 0 0 1.54056 0.00000 ! Wavelength 0.000 0.000 0.000 1 0 0 0 0 0 0 0 0 0 0.000 0.000 0.000 0.000 0.000 0.000 0 0 0 0 0 0 ! Phase 1 : MyPhase Pm-3m ! Space group 3.85000 3.85000 3.85000 90.000 90.000 90.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ! Number of atoms ! Atom 1 : O O 0.2500 0.2500 0.2500 1.000 0.500 0 0 0 0 1 0 0 0 0 0 0 0 ! Profile parameters (Pseudo-Voigt) 0.020 -0.010 0.015 0.000 0.000 0.000 1 1 1 0 0 0 0.000 0.000 0.000 0.000 0.000 0.000 0 0 0 0 0 0 ! End of refinement flags 0 0 0 0 0 0 0 0 0 0 0 0 fullprof
Let me know if you need a specific part expanded: This is written as a for a user