The following example illustrates the procedure:
Two files are needed:
Two equivalent sets of instructions accomplish the transformation.
TRMX 1 0 1 0 1 0 -1 0 0 CELL 0.71073 10.6597 9.1517 21.8466 90.0 102.25 90.0 SPGR P21/c HKLF 4 1 1 0 0 0 1 0 0 0 1 HKLT
TITL N1848A CELL 0.71073 22.1829 9.1517 10.6593 90.0 105.76 90.0 SPGR P21/n HKLF 4 1 1 0 1 0 1 0 -1 0 0 HKLT
The specification of the space group is optional.
The example run (#2) would produce a new file compound.hkp
and a short VDU output when run as 'platon compound.ins :
:: TITL N1848A :: CELL 22.1829 9.1517 10.6597 90.000 105.758 90.000 2082.7 :: SPGR P21/n Direct Cell axes and HKL Transformation Matrix 1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 Coordinate Transformation Matrix 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 1.0000 Transformation Matrix for SHELX Direction Cosines 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 -0.9848 0.0000 0.4805 :: HKLTRANS hkl on :hklt.hkp