CrystalMaker Guide: CSSR Data Files

CSSR Output Files are generated by the Daresbury Laboratory's crystallographic data base system

CSSR files have a very simple format that includes the unit cell parameters, spacegroup symbol, database information (ignored by CrystalMaker), and the fractional coordinates of atoms in the asymmetric unit.

REFERENCE STRUCTURE = 1662 A,B,C = 8.442 13.025 9.356 ALPHA,BETA,GAMMA = 90.000 124.980 90.000 SPGR = 13 P12/C1 8 0 CODEN= 2091 SYMOPS=50038 40 RFAC= 7.5 ERRFLAG=0 (C-C)ESD=0 1 S1 .64720 .34530 .32360 2 S2 .80970 .57940 .46960 3 S3 .74570 .44300 .53160 4 S4 .58390 .67660 .38390 5 S5 .08120 .79790 .19990 6 S6 .24230 .03130 .22050 7 S7 .30670 .89380 .34990 8 S8 .14820 .12750 .32930

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