A program for QUASicrystal Elementary Refiniment
                                QUASER91

                copyright (c) Dec. 1991  by Akiji Yamamoto

                       input data instruction

  *************************Notice****************************

    the site symmetry of each atom is calculated by using
        x0, u1, u2, u3, v in (4) without using parameters
                    z given in (12)

  **********************************************************

        ******data for simulation are inserted here******
        (00) job,ids,mthd,...,isys,ihkg,hmax
             job : 0 refinement
                   1 simulation 
                   2 plot experimantal data
             ids : number of data sets for ofserved intensity
                *****ids<=2 in the present version*****
             mthd: 0 powder,
                   1 single crystal for the first and second
                         (if any) data sets
             isys: 1:icosahedral 2: icosahedral
                   3:decagonal 4:octagonal, 5: dodecagonal
                (1: icosahedral with pentaglnal phason distortion)
                (2: icosahedral with cubic phason distortion)
           ihkg: generate hkl for ihkg=1 else read from hkl file
           hmax: maximum indices for generating hkl

          ***********************************************
                     for powder method
          ***********************************************
          ****if(mthd = 1) skip (01)-(020)***************
        if mthd=0 for both data sets repeat (01)-(015) twice
        (01) ih: preferred orientation axis hkl
        (02) xray,backgr,wavl
                xray=mo,ag,cu,ni,co,fe,cr,tn or tf
                 ****tn: thermal neutron or syncrotron xray****
                 ****tf: time of flight neutron*****
                backgr=0,1 for Legendre and Legendre+amorphous compo.
             if xray=tn,  wavl    (wave length of neutron)
        (03)    qmin,qmax,qint,istep,nrange,ixax,iyax,ilp,rmaxi,nst,alpha :
                qmin,qmax: minimum and maximum 2-theta angle (deg)
                        for xray=  mo,ag,cu,ni,co,fe,cr,tn
                or (diffraction vector)*2*pi (inverse angstrome)
                        for xray=tf (see 01)
                qint: interval of observed data
                         (degree or inverse angstrome)
             *****qint is meaningless for xray=tf and job=0****
                istep: read input intensity with the step of istep
                nrange: number of used ranges : 0 means all the range
                        (0<=nrange<=nrmax=20)
                ixax: 1 x-axis=2-theta 0: xaxis=2*pi*q (q:diffraction vector)
                iyax: 1 linear scale 2 log scale for y-axis
                ilp : 0 no lp-correction for hkl generation in single 
                                                 crystal method
                      1 lp-correction for diffractometer
                     -1 lp-correction for diffractometer
                        with auto-divergence slit (G=sin(theta))
                      2 lpg-correction for Guinier diffractometer
                      3 lpg-correction for KEK SOR diffractometer (Toraya)
                      4 lp-correction for thermal neutron (no polarization)
                rmaxi:  maximum radius of diffraction vector in vi
                         default 1   (rmaxi<=1)
                nst  :  order of similarity transformation for generating
                        hkl indices
                alpha: incident angle for ilp=3
                    (default -1 for icosahrdral f and i lattice)
                    (default -2 for decagonal lattice)
               ******  if(nrange.ne.0) *******
        (04)               (usrmn,usrmx)
                usrmn: beginning of used range in degree (default qmin)
                usrmx: end of used range in degree       (default qmax)
                 *****repeat (031) nrange times****
        (05)    thbm, fi
                thbm: bragg angle of monochrometor (deg)
                fi  : angle between the normal to the specimen
                      plane and the primary beam in Guinier method (deg)
        (06)    lenx,leny,vscl,delta
                lenx, leny: length of x and y axes
                vscl: vertical scale
                delta: interval of x axis scale
        (07)   pb: scale and background parameters (pb(0)-pb(12))
         if xray .ne. tf
           (08)  as: asymmetry parameter
           (09)  uv: u and v of the theta dependence of hwhm
                  effective hwhm (1 or 2) is
                  hwhm*sqr(u*(tan(theta)-w)**2+v*(tan(theta)-w)+1)
           (010)   gamma : ratio of gauss components
           (011)   hwhm (half width at half maximum) of gauss and
                   lorentz functions and their changes proportional
                   to q-perp
         else if xray .eq. tf
           (08)  sij  (s11,s12,s21,s22,)
           (09)  gij  (g11,g12,g13,g2)
           (010)  ri   (r1,r2)
        (012)  pg    : extinction parameter
        (013)  sgm :absorption corrction parameter
              (assuming transmission geometry for Guinier
               and cylinder for thermal neutron or syncrotron X-ray)
                    ***** for the latter sgm=mu*R ****
               for ilp != 2, or 3, absorption correction is neglected
        (014)   prefered orientation parameters p1,p2
        if xray .ne. tf
            (015)  zps,c1
                   zsp : zero point shift
                   c1  : factor for wave length
                         this is necessary for combined use of
                         x-ray and neutron etc because of
                         the slight deviation of wave length
                         from the given value 
        else
            (015)  c0,c1,c2
                   c0 : zero point shift for q
                   c1 : factor for 1
                   c2 : non linear correction for q
                   calculated q is c0+c1*q+c2*q**2

        (015') bia  : overall bi
        (016)   flnm0: input io data file name   (a)
                        ****file format****
                    intensity         (f12.6) for X-ray
                    intensity 2-theta (2f12.6) for thermal neutron
                    intensity Q       (2f12.6) for TOF neutron

        (017) lgr : m35,10/mmm,-5m,8/mmm,12/mmm
                laue group (number of equivalent positions)
              m35(120),10/mmm(40),-5m(20),8/mmm(32),12/mmm
                       10/m is not included yet

              for P-10m2=P-102m lgr=10/mmm, for 5m lgr=-5m etc.

        (018)  riccut
              riccut: if I/Imax < riccut, it is dropped in the calculation
                                         of the powder pattern
                         (default 0.001)
        (018)   ldev  1: BW 2: color
        (019)   nlp: (number of lattice parameters <=4)
        (020)   constraint condition for lattice parameters
                i,cf,ic,[i,cf,ic.....]  (5(i2,f9.5,a1))
                i=1: a i=2: c i=3: eps1 i=4:eps2 
                i=5: eps3, i=6: eps4, i=7: eps5, i=8: eps6 
               ****** repeat (020) nlp times ******
         ****(01)-(020) are needed only when methd=0 (powder method)***

          *******************************************
          ****** for the single crystal method*******
          *******************************************
            ************skip (01)-(02) if ihkg=0**********
        (01)    qmin,qmax,rmaxi,nst:
                qmin,qmax: minimum and maximum 2-theta angle (deg)
                        for xray=  mo,ag,cu,ni,co,fe,cr,tn
                or (diffraction vector)*2*pi (inverse angstrome)
                        for xray=tf (see 01)
                rmaxi:  maximum radius of diffraction vector in vi
                         default 1   (rmaxi<=1)
                nst  :  order of similarity transformation for generating
                        hkl indices
             
        (02) lgr : m35,10/mmm,-5m,8/mmm,12/mmm
                laue group (number of equivalent positions)
              m35(120),10/mmm(40),-5m(20),8/mmm(32),12/mmm
                       10/m is not included yet

              for P-10m2=P-102m lgr=10/mmm, for 5m lgr=-5m etc.

            ************skip (03)-(04) if ihkg=1**********
        (03) fnsig,fminc, wg0, nst, itrv, isext, imthd, mu
          fnsig : fo > fnsig*sigma(f) is used in the refinement
          fminc, wg0: abs(fc) < fmin  weight wg0 is used and asterisked
                      asterisked reflections are removed in 
                      conventional R factor calculations but
                      are used in Rw factor calculations
          nst : number of similarity transformations
                nst < 0  ext. scale decrease
                nst > 0  ext. scale increase
          itrv   =0 for no transformation
                  1 transform to the superstructure indexing in decagonal sys.
          isext=1 or -1 secondary extinction correction for x-ray or neutron
                   correlation function in the manual is used
          isext=2 or -2 secondary extinction correction for x-ray or neutron
                   for anisotropic extinction correction in dihedral cases
     (isext=2 or -2 secondary extinction correction for x-ray or neutron)
     (              correlation function in Kawamura and Kato (Acta Cryst.))
                        A39 (1983) 305 is used
          if isext !=0 then  specify imthd
              imthd=0  4-circle diffractometer bisecting method
              imthd=1  Weissenberg method 
          mu  : mu angle for Weissenberg method (if imthd !=0)
        (04) iorf format for h1,h2,.. aiobs,weight(or sig) and iavrg
          iorf  0 aiobs=Iobs  1 aiobs=Fobs
          iavrg 0 no average 1 averageing equivalent refl. after reading
        (05)  scl, ads, (adsa), ama
           scl : scale for number of syngle crystal data
             ( if isext !=0 )
           ads : extinction parameter                                *
           adsa: anitotropic extinction parameter(only for isext=+-2)*
           ama : extinction parameter                                *
        (06) bia : overall bi
        ************* if isext=0 skip (07)-(011)*************
 ***********data for absorption and extinction corrections*************
 *       the bisecting position (omega=0) is assumed                  *
 *        (busing et al. 1967, acta cryst. 22, 475.)                  *
 *     (07) nbf,mp,mq,mr,icm                                         *
 *        nbf: number of equations designating boundary conditions    *
 *           nbf = 1  ellipsoidal crystal                             *
 *              ellipsoidal crystals                                  *
 *              (x/aa)**2+(y/bb)**2+(z/cc)**2=ff**2     nbf=1         *
 *           nbf = -1 cylindorical crystal                            *
 *              (x/aa)**2+(y/bb)**2=ff**2  -cc <=z<=cc  nbf=-1        *
 *      polyhedral crystals                                           *
 *           nbf >=4  polyhedral crystal                              *
 *                 aa*x+bb*y+cc*z=ff                    nbf>=4        * 
 *       mp,mq,mr: number of divisions along x,y,z axes in integral   *
 *       icm: 0 ub matrix, 1 u matris or 2 itsu Euler angles (see 031)*
 *               ((cm(i,j),j=1,3),i=1,3)                              *
 *              (hx,hy,hz)=(h,k,l)*cm      ub matrix (icm=0)          *
 *               hx,hy,hz:  rectangular coordinates in instrument     *
 *                            system (in inverse angstrome)           *
 *               (hx,hy,hz)=(hx',hy',hz')*cm  u matrix (icm=1)        *
 *                hx',hy',hz': rectangular coordinates fixed in       *
 *                    a crystal (in inverse angstrome)                *
 *       euang1: Euler angle for crystal orien.  (icm=2)              *
 *             mp*mq*mr<=1000 ******related common variables          *
 *              common /extcr2/ ex,ey,ez,wxyz                         *
 *     (08)  aa,bb,cc,ff                                             *
 *      boundary cond.                                                *
 *              ellipsoidal crystals                                  *
 *              (x/aa)**2+(y/bb)**2+(z/cc)**2=ff**2     nbf=1         *
 *      cylindorical crystals                                         *
 *              (x/aa)**2+(y/bb)**2=ff**2  -cc <=z<=cc  nbf=-1        *
 *      polyhedral crystals                                           *
 *              or aa*x+bb*y+cc*z=ff                    nbf>=4        * 
        *******************************************************
 *            (x,y,z in mm, and ff must be positive)                  *
        *******************************************************
 *              repeat (27) by abs(nbf) times                         *
 *                                                                    *
 *     (09) wv,abc0,bth,amag,a0,c0                                   *
 *       wv: wave length in 10**-8 cm                                 *
 *       abc0: linear absorption coefficient in mm**-1                *
 *       bth: bragg angle for monochrometer in degree                 *
 *          (if monochrometer is not used  bth=0)                     *
 *       amag: magnification of calculated structure factors          *
 *       if(icm = 0) then                                             *
 *          a0,c0: lattice constants used for the data correction and *
 *              for the cell orientation matrix                       *
 *                                                                    *
 *     (010) cm (icm=0 or 1) or euang1 (icm=2)                        *
 *       cm:   cell orientation matrix     (ub or u matrix)           *
 *             cubic system with a0 is used for icosahedral           *
 *             tetragonal system with a0, c0 is used for polyhedral   *
 *             quasicrystals                                          *
 *             ((cm(i,j),j=1,3),i=1,3)                                *
 *          if(icm.eq.0)   cm : ub matrix                             *
 *                (hx,hy,hz)=(h,k,l)cm                                *
 *                where (h,k,l) are real indices of a reflection      *
 *                hx,hy,hz:  rectangular coord. in instrument system  *
 *               (phi-axis system in 4-circle) (in inverse angstrome) *
 *          if(icm.ne.1)  cm : u matrix                               *
 *               (hx,hy,hz)=(x,y,z)*cm                                *
 *               x,y,z: rectangular coordinates fixed in a crystal    *
 *               (in inverse angstrome)                               *
 *                 where z axis is parallel to z-axis                 *
 *                 y axis is in y-z plane and normal to hz' axis      *
 *                 x axis is normal to hz' and hy' axes               *
 *          if(icm.eq.3) euang1 : Euler angle making u matrix         *
 *              (euang1= phi, theta, psi in degree)                   *
 *                                                                    *
 *     (011) om                                                       *
 *       om: the transformation matrix from instrument system to      *
 *           the system describing the boundary conditions            *
 *              ((om(i,j),j=1,3),i=1,3)                               *
 *                                                                    *
 **********************************************************************
         **********repeat (01-020) or (01-011) ids times*********

        (022) flnm1:file name for hkl mpl file (for powder)
         or
        (012) flnm1 : file name for hkl-fo sigma file (for single crystal)
           ***** repeat (022) or (012) ids times *****

     (0) flnm2 : file name for parameter file

     (0) inpm
         inpm=0 separatel file (standard input, flnm3 and flnm4)
             =1 standard input only
     (1) title
     (2) a,(c),eps1,eps2,eps3,eps4,eps5,eps6
         a: lattice papameter
         c: lattice papameter for 2-dimensional quasicrystal
           eps1:  pentagonal phason distortion (isys=1)
                  cubic phason distortion  (isys=2)
           eps2: orthorhombic phason distortion 1 (1,1 element) (isys=1,3..)
                 trigonal phason distortion (isys=2)
           eps3: orthorhombic phason distortion 2 (2,2 element) (isys=1,3..)
                 trigonal phason distortion 1 (isys=2)
           eps4: monoclinic phason distortion 3 (1,2 element) (isys=1,3..)
           eps5: monoclinic phason distortion 4 (2,1 element) (isys=1,3..)
           eps6: phonon distortion (along z-axis isys=1,3..)
                 trigonal phonon distortion 2 (isys=2)
    ****trigonal phason eps2 and eps3 in isys=2 include cubic phason****
    ****therefore eps1 should be fixed at zero in the trigonal case****
             ****** the phason matrix used is
                 obtained by fortran program lphason.f
                 but this is the transpose of U in
                 Acta Cryst A52 509 (1996)
             ******************************************
     (3) na, npod
         na: number of atoms    (<=namax=160)
         npod : number of predefined occupation domains  (<=namax=50)

     ******** if inpm=1 skip (4) ******
     (4) flnm3
         flnm3 : filename which gives the following items
     

     ******** if inpm=0 skip (01)-(07) ******
 ######################.pod file################################
     (01) nsymo,icent,brv,itwin
         nsymo: number of generators in symmetry operations
         icent: give 1 for centrosymmetryc
                give 0 otherwise
          brv : bravais lattce p, i, f, s, c
                 s : superlattice for decagonal quasicrystal
                 c : color symmetry for decagonal lattice with P_2c
              ****** see (11) ******
     (02) 'symmetry operator'        header  and
     (03) symmetry operator in the format of I.T.
             for example x,y,z,t,u,v; x+1/2,y,z+1/2,t,u,v etc.
              ********    repeat (03) nsymo times
          *****if itwin=0 skip (04)-(05)******
     (04) 'twin operator' header and
     (05) symmetry operator in the format of I.T.
             for example x,y,z,t,u,v; x+1/2,y,z+1/2,t,u,v etc.
     (04) n, nej0, itype, str
         n    : serial number for the guide to the eye
         nej0 :number of edge vectors for predefined occupation domain (<=nemax=5)
         itype  :  1 domain with icosahedral, degagonal, octagonal or dodecagonal symmetry
                   2 domain with other symmetry
                  -1 domain with icosahedral, degagonal or octagonal symmetry for test
                  -2 domain with other symmetry for test
                    negative itype is faster than positive one but
                    two calculations should give the same result (please test)
         str  : string for comments
     (05) ej  : edge vectors of their internal components or principal axes
         ej(1)-ej(6)
               repeat (05) ne times
     (06) nth, (mej(1),mej(2),,),... nth times
          nth: number of tetrahedra
          mej: a triplet of vector numbers specifying a tetrahedron
                           (for isys=1,2)
          mej: a pair of vector numbers specifying a rhombus
                           (for isys=3,4,5)
     (07) iaslct(1-(nsymo+icent*nsymo)) (60i1)
           flags for pseudo-site symmetry operator
       ******** repeat (04)-(07) npod times

     ******** if inpm=1 skip (5) ******
     (5) flnm4
         flnm4 : filename which gives the following items

     ******** if inpm=0 skip (01)-(08) ******

 #####################.atm file###########################
     (06) no,symb,ien,ish,ne,be,bi,rmin,rmax,p,s1,s2  (*)
         no: atom number
         symb: site symbol
         ien: scattering facter table used
         ish >0:  ish-th predefined occupation domain
         for icosahedral case
             ish=0 other polyhedron
             ish=-1: ellipsoid
             ish=-2: sphere   ( rmax: the radius of the sphere )
         for dihedral case
             ish=0 triangle
             ish=-1: ellips
             ish=-2: circle   ( rmax: the radius of the sphere )
         ne : number of edge vectors for ish=0    (<=nemax=7)
              number of principal axes (=2 or 3) for ish=1
              consequtive three vectors are regarded as the edge vectors 
              of a tetrahedron defining the occupation domain (ish=0)
         be: isotropic temperature factor in external space
         bi: isotropic temperature factor in internal space
    ******     for decagonal case    *****
         be: isotropic temperature factor in the plane normal to 10
         bi: isotropic temperature factor in internal space
    
         ramin :  scale for unoccupied tetrahedron or rhombohedron
         ramax :  scale for occupied tetrahedron or rhombohedron
            if ish=2 ramax=1 means shere with radius of 1.4325 (ca)
            (radius of the shere equivalent to unit triacontahedron
                    creating the 3d penrose pattern)
         p     : occupation probability
         s1    : percentage of first component
         s2    : percentage of second component
         (** one site is assumed to be occupied by three atoms**)
            ***************notice***************
          the empty domain is the inverse of the occupied domain
       ****** for colored atom give xi(6)=1 (normal color)
                      or -1 (inverse color)********
       ****** colored atom should be black (icol=0) or white (icol=10) ****
       ******** colored symmetry is only available for polygonal cases ******
     (07) x
     (08) xe1, u1
     (09) xe2, u2
     (010) xe3, u3
     (011) xi, v
         x(1)-x(6): coordinate of atom in 5D (decag, octag) 6D (ico, dodec)
         xe1(1)-xe1(6) etc. or xe1(1)-xe1(7) etc. (dodec only)
              direction of the shift along the external space
             in 6D (decag, octag, ico) and 7D (dodec) coordinate system
              ********* these are normalized in the program ********
           ********* so that u1, u2, u3 are shifts in angstrome ********
         xi(1)-xi(6):  shift along the internal space
              in 6D (decag, octag, ico) and 7D (dodec) coordinate system
         u1,u2,u3,v: their amplitudes 
     (012) isyd 
              symmetry operator number for rotating small o.d.
              defined in .pod file

       ******** if ish > 0 or ish = -2 skip (013) (014) *****
     (013) ej  : edge vectors of their internal components or principal axes
         ej(1)-ej(6)
               for ish=-1 radii for 3 principal axis is given by abs(ej)*rmax
               repeat (07) ne times
     (014) nth, (mej(1),mej(2),,),... nth times
          nth: number of tetrahedra
          mej: a triplet of vector numbers specifying a tetrahedron
                           (for isys=1,2)
          mej: a pair of vector numbers specifying a tetrahedron
                           (for isys=3,4,5)
            ******** repeat (06)-(014) na times
 #####################end of .atm file###########################


     (6) ne,xorn,iand,inpd,iel, ..., atp
         ne: number of atomic-scattering-factor tables
         xorn: 'x' for X-ray 'n' for neutron
         iand: give 1 when the anomalous dispersion correction is
               made, otherwise give 0.
         inpd: give 0 for atomic scattering table in a program 
               give 1 when coefficients of 4-exponential-function
                  approximation of the atomic scattering factors
               give 2 for atomic scattering table is given
         iel: three chemical species for the scattering fact. tbl.
         atp: chemical composition of the sample (eg. 0.7 0.13 0.17 etc.)
     (7) 'scattering factor'  (header)
     (7') scattering factor given by
          atom symbol like 'Na'    for inpd=0  ('Vc' for the vacancy)
            **** if inpd=0 and iand=1 followed by f' and f" ****

          (a(i),b(i),i=1,4),c  (*) for inpd=1 (4 Gaussian approximation)
          (asct(i),i=1,35) (*)     for inpd=2 (table with interval of 0.05)

  **********        if(iand=0 or inpd=0 skip (8)
     (8) real and imaginary parts of anom. disp. cor.  (*)

  ********    repeat (6)-(8) ne*ids times
     (9)  itempf   : 0 for isotropic 1 for anisotropic temperature factor
          for itempf=1
          xe1,xe2,xe3 are used to describe anisotropic temperature factor
          however if xe1 and xe2 are orthogonal then third axis orthogonal
          to them are used neglecting specified xe3. in this case
          zero vector xe3 can be specified if it is not necessary
          as a shift vector
               
     (10) nx number of variable parameters
     (11) z,jz,(ja1(j),ja2(j),ea(j),j=1,jz)
          z  : independent parameter
          jz : number of terms related with z
          ja1: atom number
          ja2: 1-12 : u1,u2,u3,be,b1,bi,p,s1,s2,v,ramin,ramax
          ea : coefficient
               u,v,etc. = z*ea
           *******repeat (11) nx times********
          ******** if job !=0 skip (12)-(14)*****
     (12) iwf, fct  (if f table necessary, iwf=1 otherwise iwf=0
             fct: magnification of f in the f table
     (13) istdv icont ifunc iwght a1 a2 
          istdv: =1 standard deviations are calculated
                 =0 no standard deviations are calculated
          icont: =1 parameters saved in disc are used
                 =0 parameters specified in data cards are used
                         time
          ifunc: =1 sin cos exp functions are used
                 =0 sin cos exp tables are used to save the computing

             for single crystal method
          iwght: =0 given weight is used for single crystal data
                 =1 unit weignt is used  for single crystal data
                 =2 weight=1/(sigmaf**2) is used for single crystal data
                    provided that third column in (022) is sigma
                 =3 weight=1/(sigmaf'**2) is used for single crystal data
                    provided that third column in (022) is sigma
                    and sigmaf'=sqrt(sigmaf**2+a1*F+(a2*f)**2)
                a1 and a2 are the measur for minimum relative error
                so that rough value of a1 and a2 will be 0.01 or so)
           *********************
           a1,a2    coefficients for sigmaf' (necessary only when iwght=3)
           *********************
             for powder method
          iwght: =0 1/yo    is used for powder data (conventional weight)
                 =1 1/yo**2 is used for powder data (proposed by Toraya)
                 =2 1/yo**3 is used for powder data (proposed by Toraya)
                  indices to different lattice constant coordinate system
     (14) nrblk
          nrblk: number of refinement blocks
     (15) maxc eps dmpf aydm alph
          maxc: maximum cycles of the least squars refinement (maxc>=0)
          eps: if r factor difference < eps then stop
          dmpf: damping factor (standard value is about 0.2)
          aydm: cutoff radius of diffraction vector in angstrome**-1
             (if aydm=0 default value aydm=5 is used)
          alph: refinement minimizes modified weighted r-factor with
               weight factor exp(-alph*(y/2)**2)*w, where y is the
               reflection vector in the reciprocal space and w is the
               weight factor specified by wght
               alph=0: normal weight factor
            ******* in the present version alph does not work ******
     (16) ipnf1 ipnf2,ipnf3,ipreset,isreset
          ipnf1: 1 for the use of penaltyfunction on p,s1,s2
          ipnf2: 1 for the use of penaltyfunction on chemical composition
          ipnf3: 1 for the use of penalty function on be, bi, b1
          ipreset: 1 for resetting p at zero or 1 if
                 it is less than 0.03 or greater than 0.97
          isreset: 1 for resetting s1 and/or s2 at zero or 1 if
                 they are less than 0.03 or greater than 0.97

     (17) grad1,grad2,grad3
          grad1, grad2, and/or grad3 if ipnf1, ipnf2 and/or ipnf3 is 1
               ****** if itempf= skip (18) *****
     (18) itempfi   (80i1)   (temperature factor selection for each OD)
          0 for isotropic 1 for anisotropic temperature factors
     (19) parameter selection flags for structural parameters (80i1)
          if i-th parameter is refined, give 1 at i-th column
          otherwise give 0
     (20)  selection flags for scale, extinction parameters (mthd=1)
              or profile parameters  (mthd=0) (80i1)
***********repeat (15)-(18) nrblk times*********************





File translated from TEX by TTH, version 3.02.
On 16 Aug 2005, 08:54.