# Title (CHARACTER*80) Fluorapatite, Ca5F(PO4)3 NBEAM = 0! Neutron powder diffraction. NBEAM = 1: Conventional X-ray powder diffraction with characteristic X rays. NBEAM = 2! Synchrotron X-ray powder diffraction. NMODE = 0: Rietveld analysis of powder diffraction data. NMODE = 1! Calculation of powder diffraction intensities (plus simulation). NMODE = 2! Total-pattern fitting where structure factors are fixed at Fc(MEM)'s. NMODE = 3! The same as NMODE = 2 but refine |Fc|'s for relaxed reflections. NMODE = 4! Conventional Le Bail analysis. NMODE = 5! Le Bail analysis using a partial structure. NMODE = 6! Individual profile fitting. NPRINT = 0! Minimal output. NPRINT = 1! Standard output. NPRINT = 2! Detailed output. NPRINT = 0 Select case NBEAM case 0 XLMDN = 1.5401: Neutron wavelength/Angstrom. RADIUS = 0.5: Radius/cm of the cylindrical cell. ABSORP = 1.0! Positive --> Density/g.cm-3 of the sample.* ABSORP = 0.0: Zero --> Neglect absorption. ABSORP = -1.0! Negative --> -(Linear absorption coefficient)*(radius). # * Calculated from the inner diameter, height, and mass of the sample. case 1 NTARG = 1! Ag K_alpha radiation. NTARG = 2! Mo K_alpha radiation. NTARG = 3! Cu K_beta radiation. NTARG = 4: Cu K_alpha radiation. NTARG = 5! Co K_alpha radiation. NTARG = 6! Fe K_alpha radiation. NTARG = 7! Cr K_alpha radiation. R12 = 0.5: R12 = Intensity(K_alpha2)/Intensity(K_alpha1) for K_alpha radiation, and R12 = 0.0 for Cu K_beta radiation. CTHM1 = 0.7998: (cos(2*alpha))**n for the monochromator.* # * alpha: Bragg angle of the monochromator. CTHM1 = 1.0 if no monochromator is installed. NSURFR = 0: Do not correct for surface roughness. NSURFR = 1! Correct for surface roughness by combining NSURFR = 2 and 3. NSURFR = 2! Correct for surface roughness with Sparks et al.'s model. NSURFR = 3! Correct for surface roughness with Suortti's model. NSURFR = 4! Correct for surface roughness with Pitschke et al.'s model. NTRAN = 0: Bragg-Brentano geometry (conventional divergence slit). NTRAN = 1! Bragg-Brentano geometry (automatic divergence slit*). NTRAN = 2! Transmission geometry (e.g., Guinier diffractometer). NTRAN = 3! Debye-Scherrer geometry. # * This slit gives variable divergence angles and a fixed irradiation width. Select case NTRAN case 1 DSANG = 0.5: Angle/degree of the divergence slit at the minimum 2-theta. RGON = 185.0: Goniometer radius/mm. SWIDTH = 20.0: Irradiation width/mm for the sample. case 2 PCOR1 = 0.5: Fraction of the perfect crystal contribution. SABS = 1.0: (Linear absorption coefficient)*(effective thickness). case 3 XMUR1 = 0.0: (Linear absorption coefficient)*(radius). end select case 2 XLMDX = 1.5401: X-Ray wavelength/Angstrom. PCOR2 = 0.05: I0(perpendicular)/I0(parallel). I0: incident intensity. # Refer to D.E. Cox, "Synchrotron Radiation Crystallography," ed by # P. Coppens, Academic Press, London (1992), p. 233. CTHM2 = 1.0: cos(2*alpha)**2 for the crystal monochromator (see above). XMUR2 = 0.0: (Linear absorption coefficient)*(radius). end select Select case NBEAM case 0 # Real neutral chemical species, amounts of substances, plus '/'. Names of # 'real chemical species' are recorded in the database file asfdc. The # amounts of substances are used to calculate absorption factors. When # magnetic scattering is observed, attach '*' to magnetic atoms if any, # e.g., 'Fe*' and 'Mn*'. 'O' 12.0 'P' 3.0 'Ca' 5.0 'F' 1.0 / # Input LCMFF (= 0) and CMFF(I) (I = 1-7) for magnetic atoms attached with # '*'. LCMFF and CMFF corresponds to l and seven coefficients in Eqs. # (4.4.5.2) and (4.4.5.3) in "International Tables," Vol. C (1999), p. 456. # The total number of these lines equals the number of magnetic atoms. # The following line is input for Fe2+ (l = 0): # 0 0.0263 34.960 0.3668 15.943 0.6188 5.594 -0.0119 # '}' is unnecessary because the number of atoms attached with '*." has # already been known. case default # Real chemical species plus '/'. # Refer to the data base file asfdc for chemical species to be input here. 'O-' 'P' 'Ca2+' 'F-' / If NBEAM = 2 or NTARG = 3 then # Read pairs of anomalous dispersion corrections, Delta-f' and Delta-f''. # Input statements in RIETAN: READ(5,*) (DELTF1(J), DELTF2(J), J=1, NREAL). # NREAL: Number of real chemical species. # Neither '/' nor '}' is required bacause the number of input data (2*NREAL) # has been already known. end if end select