Program Package for Obtaining Unit-Cell Constants and Possible Space Groups from X-Ray Powder Diffraction Data

A package of programs for obtaining unit-cell constants and possible space groups from X-ray powder diffraction data is presented. The major programs included in the package are: CELL, CELL-Q, CELL-2, CELL-S, LS and HKL series. CELL series are programs for finding unit-cell constants and possible space groups from the first 20 observed lines. CELL-Q series are programs for finding unit-cell constants and lattice types from the first 25 lines containing impurities or lines from other phases. CELL-2 series are programs for finding space groups from all observed lines for given unit-cell constants. CELL-S series are programs for finding reliable unit-cell constants when approximate unit-cell constants and space group (or lattice type) are known. LS series are least-squares programs for obtaining precise unit-cell constants. HKL series are programs for calculating hkl, 2θ and d for given unit-cell constants and space group (or lattice type). Creation and correction of diffraction data files and execution of programs are controlled by a main program CELL. The programs are written in QuickBASIC (Microsoft).