Cell dimensions. a,b and c are in angstroms, alpha, beta and gamma in degrees.
SPACEGROUP string
String is the symbol of the space group ( i.e. P 21 21 21 or P 21/C or R -3 ), according to International Tables (1994). Blanks are necessary among the items constituting the space group symbol.
SHIFT sx sy sz
Origin shift components. They must be integral multiples of 1/24
CONTENTSEl1 n1 El2 n2 El3 n3 .........
Unit cell contents. Eli is the chemical symbol of atomic type i, ni is the corresponding number of atoms in the unit cell (to a maximum of 8 atomic types). For each chemical element up to Cf (Z=98) scattering factor constants are stored, together with information on the atomic number and weight, covalent and Van-der-Waals radii., etc. in a file (see notes on implementation).
RHOMAX x
Maximum value of (sin(theta)/lambda)**2 accepted for re- flections to be used. The default is that all the data accepted.
RECORD n
Specificies the number of reflections per record when n > 1.
FORMAT string
String is the run time format to read reflections. Default value for string is (3I4,2F8.2).
GENER Reflections not in data will be generated having (sin(theta)/lambda)**2 value less than the maximum value of (sin(theta)/lambda)**2 in input.
NOSIGMA To be used when sigma(F) values are meaningless.
REFLECTIONS string
If string is equal to FOLLOW then the program expects reflections on card reader after the %END or %CONTINUE command. Otherwise string is the name of the reflections file.
Records have n reflections, each with h,k,l,F(obs), sigma (F) where h,k,l are integer (less than 63). The end of reflections is detected using one of the following:
- blank record;
- end of file;FOSQUARE
Program expects h,k,l, F**2, sigma(F**2).