c c c ################################################### c ## COPYRIGHT (C) 1990 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ################################################################ c ## ## c ## program crystal -- fractional coordinate manipulations ## c ## ## c ################################################################ c c c "crystal" is a utility which converts between fractional and c Cartesian coordinates, and can generate full unit cells from c asymmetric units c c program crystal use atoms use bound use boxes use iounit use files implicit none integer maxspace parameter (maxspace=92) integer i,ixyz,mode integer na,nb,nc integer next,freeunit real*8 boxmax logical exist,query character*1 answer character*8 sgroup(maxspace) character*240 xyzfile character*240 record character*240 string data sgroup / 'P1 ', 'P2 ', 'P1(-) ', 'P21 ', & 'C2 ', 'Pm ', 'Pc ', 'Cm ', & 'Cc ', 'P2/m ', 'P21/m ', 'C2/m ', & 'P2/c ', 'P21/c ', 'P21/n ', 'P21/a ', & 'C2/c ', 'P21212 ', 'P212121 ', 'C2221 ', & 'Pca21 ', 'Pmn21 ', 'Pna21 ', 'Pnn2 ', & 'Pn21a ', 'Cmc21 ', 'Aba2 ', 'Fdd2 ', & 'Iba2 ', 'Pnna ', 'Pmna ', 'Pcca ', & 'Pbam ', 'Pccn ', 'Pbcm ', 'Pnnm ', & 'Pmmn ', 'Pbcn ', 'Pbca ', 'Pnma ', & 'Cmcm ', 'Cmca ', 'Ccca ', 'Fddd ', & 'Ibam ', 'Ibca ', 'P41 ', 'P43 ', & 'I4(-) ', 'P4/n ', 'P42/n ', 'I4/m ', & 'I41/a ', 'P41212 ', 'P43212 ', 'P4(-)21m', & 'P4(-)21c', 'P4(-)m2 ', 'I4(-)2d ', 'I41/amd ', & 'P31 ', 'P32 ', 'R3 ', 'P3(-) ', & 'R3(-) ', 'P3121 ', 'P3221 ', 'R3m ', & 'R3c ', 'R3(-)m ', 'P3(-)c1 ', 'R3(-)c ', & 'P61 ', 'P65 ', 'P63 ', 'P63/m ', & 'P63/mmc ', 'Pa3(-) ', 'P43m ', 'I4(-)3m ', & 'P4(-)3n ', 'I4(-)3d ', 'Pm3(-)m ', 'Pn3(-)n ', & 'Pm3(-)n ', 'Pn3(-)m ', 'Fm3(-)m ', 'Fm3(-)c ', & 'Fd3(-)m ', 'Fm3(-)c ', 'Im3(-)m ', 'Im3(-)d '/ c c c get and read the Cartesian coordinates file c call initial call getxyz c c find out which unit cell manipulation to perform c mode = 0 query = .true. call nextarg (string,exist) if (exist) then read (string,*,err=10,end=10) mode if (mode.ge.1 .and. mode.le.5) query = .false. end if 10 continue if (query) then write (iout,20) 20 format (/,' The Tinker Crystal Structure Utility Can :', & //,4x,'(1) Convert Fractional to Cartesian Coords', & /,4x,'(2) Convert Cartesian to Fractional Coords', & /,4x,'(3) Move Any Stray Molecules into Unit Cell', & /,4x,'(4) Make a Unit Cell from an Asymmetric Unit', & /,4x,'(5) Make a Big Block from a Single Unit Cell') do while (mode.lt.1 .or. mode.gt.5) mode = 0 write (iout,30) 30 format (/,' Enter the Number of the Desired Choice : ',$) read (input,40,err=50,end=50) mode 40 format (i10) 50 continue end do end if c c get any cell dimensions found in the keyword list c call unitcell c c determine the space group if it will be needed later c if (mode .eq. 4) then do i = 1, maxspace if (spacegrp .eq. sgroup(i)) goto 120 end do 60 continue write (iout,70) (sgroup(i),i=1,32) 70 format (/,' Available Crystallographic Space Groups :',/, & /,3x,'(1) ',a8,5x,'(2) ',a8,5x,'(3) ',a8, & 5x,'(4) ',a8, & /,3x,'(5) ',a8,5x,'(6) ',a8,5x,'(7) ',a8, & 5x,'(8) ',a8, & /,3x,'(9) ',a8,4x,'(10) ',a8,4x,'(11) ',a8, & 4x,'(12) ',a8, & /,2x,'(13) ',a8,4x,'(14) ',a8,4x,'(15) ',a8, & 4x,'(16) ',a8, & /,2x,'(17) ',a8,4x,'(18) ',a8,4x,'(19) ',a8, & 4x,'(20) ',a8, & /,2x,'(21) ',a8,4x,'(22) ',a8,4x,'(23) ',a8, & 4x,'(24) ',a8, & /,2x,'(25) ',a8,4x,'(26) ',a8,4x,'(27) ',a8, & 4x,'(28) ',a8, & /,2x,'(29) ',a8,4x,'(30) ',a8,4x,'(31) ',a8, & 4x,'(32) ',a8) write (iout,80) (sgroup(i),i=33,64) 80 format (2x,'(33) ',a8,4x,'(34) ',a8,4x,'(35) ',a8, & 4x,'(36) ',a8, & /,2x,'(37) ',a8,4x,'(38) ',a8,4x,'(39) ',a8, & 4x,'(40) ',a8, & /,2x,'(41) ',a8,4x,'(42) ',a8,4x,'(43) ',a8, & 4x,'(44) ',a8, & /,2x,'(45) ',a8,4x,'(46) ',a8,4x,'(47) ',a8, & 4x,'(48) ',a8, & /,2x,'(49) ',a8,4x,'(50) ',a8,4x,'(51) ',a8, & 4x,'(52) ',a8, & /,2x,'(53) ',a8,4x,'(54) ',a8,4x,'(55) ',a8, & 4x,'(56) ',a8, & /,2x,'(57) ',a8,4x,'(58) ',a8,4x,'(59) ',a8, & 4x,'(60) ',a8, & /,2x,'(61) ',a8,4x,'(62) ',a8,4x,'(63) ',a8, & 4x,'(64) ',a8) write (iout,90) (sgroup(i),i=65,maxspace) 90 format (2x,'(76) ',a8,4x,'(66) ',a8,4x,'(67) ',a8, & 4x,'(68) ',a8, & /,2x,'(69) ',a8,4x,'(70) ',a8,4x,'(71) ',a8, & 4x,'(72) ',a8, & /,2x,'(73) ',a8,4x,'(74) ',a8,4x,'(75) ',a8, & 4x,'(76) ',a8, & /,2x,'(77) ',a8,4x,'(78) ',a8,4x,'(79) ',a8, & 4x,'(80) ',a8, & /,2x,'(81) ',a8,4x,'(82) ',a8,4x,'(83) ',a8, & 4x,'(84) ',a8, & /,2x,'(85) ',a8,4x,'(86) ',a8,4x,'(87) ',a8, & 4x,'(88) ',a8, & /,2x,'(89) ',a8,4x,'(90) ',a8,4x,'(91) ',a8, & 4x,'(92) ',a8) write (iout,100) 100 format (/,' Enter the Number of the Desired Choice : ',$) read (input,110) i 110 format (i10) if (i.lt.1 .or. i.gt.maxspace) goto 60 spacegrp = sgroup(i) 120 continue end if c c if not in keyfile, get the unit cell axis lengths c do while (xbox .eq. 0.0d0) write (iout,130) 130 format (/,' Enter Unit Cell Axis Lengths : ',$) read (input,140) record 140 format (a240) read (record,*,err=150,end=150) xbox,ybox,zbox 150 continue boxmax = max(xbox,ybox,zbox) if (boxmax .ne. 0.0d0) use_bounds = .true. if (xbox .eq. 0.0d0) xbox = boxmax if (ybox .eq. 0.0d0) ybox = boxmax if (zbox .eq. 0.0d0) zbox = boxmax end do c c if not in keyfile, get the unit cell angle values c do while (alpha .eq. 0.0d0) write (iout,160) 160 format (/,' Enter Unit Cell Axis Angles : ',$) read (input,170) record 170 format (a240) read (record,*,err=180,end=180) alpha,beta,gamma 180 continue if (alpha .eq. 0.0d0) alpha = 90.0d0 if (beta .eq. 0.0d0) beta = alpha if (gamma .eq. 0.0d0) gamma = alpha if (alpha.eq.90.0d0 .and. beta.eq.90.0d0 & .and. gamma.eq.90.0d0) then orthogonal = .true. else if (alpha.eq.90.0d0 .and. gamma.eq.90.0d0) then monoclinic = .true. else triclinic = .true. end if end do c c find constants for coordinate interconversion c call lattice c c print out the initial cell dimensions to be used c write (iout,190) xbox,ybox,zbox,alpha,beta,gamma 190 format (/,' Unit Cell Dimensions : a =',f12.4, & /,' b =',f12.4, & /,' c =',f12.4, & /,' Alpha =',f12.4, & /,' Beta =',f12.4, & /,' Gamma =',f12.4) c c convert Cartesian to fractional coordinates c if (mode.ne.1 .and. mode.ne.3) then do i = 1, n z(i) = (z(i)/gamma_term) / zbox y(i) = ((y(i)-z(i)*zbox*beta_term)/gamma_sin) / ybox x(i) = (x(i)-y(i)*ybox*gamma_cos-z(i)*zbox*beta_cos) / xbox end do end if c c apply the appropriate space group symmetry operators c if (mode .eq. 4) then write (iout,200) spacegrp 200 format (/,' Space Group Symbol :',8x,a8) call symmetry (spacegrp) end if c c replicate the unit cell to make a block of unit cells c if (mode .eq. 5) then na = 0 nb = 0 nc = 0 write (iout,210) 210 format (/,' Enter Number of Replicates along a-, b- and', & ' c-Axes [1 1 1] : ',$) read (input,220) record 220 format (a240) read (record,*,err=230,end=230) na,nb,nc 230 continue if (na .eq. 0) na = 1 if (nb .eq. 0) nb = na if (nc .eq. 0) nc = na if (na*nb*nc*n .gt. maxatm) then write (iout,240) maxatm 240 format (/,' CRYSTAL -- The Maximum of',i9,' Atoms', & ' has been Exceeded') call fatal end if call bigblock (na,nb,nc) write (iout,250) na,nb,nc,xbox,ybox,zbox 250 format (/,' Dimensions of the',i3,' x',i3,' x',i3, & ' Cell Block :', & //,' New Cell Dimensions : a =',f10.4, & /,' b =',f10.4, & /,' c =',f10.4) end if c c convert fractional to Cartesian coordinates c if (mode.ne.2 .and. mode.ne.3) then do i = 1, n x(i) = x(i)*xbox + y(i)*ybox*gamma_cos + z(i)*zbox*beta_cos y(i) = y(i)*ybox*gamma_sin + z(i)*zbox*beta_term z(i) = z(i)*zbox*gamma_term end do end if c c merge fragments to form complete connected molecules c if (mode .eq. 4) then answer = ' ' call nextarg (answer,exist) if (.not. exist) then write (iout,260) 260 format (/,' Attempt to Merge Fragments to Form Full', & ' Molecules [N] : ',$) read (input,270) record 270 format (a240) next = 1 call gettext (record,answer,next) end if call upcase (answer) if (answer .eq. 'Y') call molmerge end if c c translate any stray molecules back into the unit cell c if (mode .eq. 3) then call field call katom call molecule call bounds else if (mode .eq. 4) then answer = ' ' call nextarg (answer,exist) if (.not. exist) then write (iout,280) 280 format (/,' Move Any Stray Molecules into Unit Cell', & ' [N] : ',$) read (input,290) record 290 format (a240) next = 1 call gettext (record,answer,next) end if call upcase (answer) if (answer .eq. 'Y') then call field call katom call molecule call bounds end if end if c c optionally move unit cell center to coordinate origin c if (mode .eq. 4) then answer = ' ' call nextarg (answer,exist) if (.not. exist) then write (iout,300) 300 format (/,' Locate Center of Unit Cell at Coordinate', & ' Origin [N] : ',$) read (input,310) record 310 format (a240) next = 1 call gettext (record,answer,next) end if call upcase (answer) if (answer .eq. 'Y') then do i = 1, n z(i) = (z(i)/gamma_term) / zbox y(i) = ((y(i)-z(i)*zbox*beta_term)/gamma_sin) / ybox x(i) = (x(i)-y(i)*ybox*gamma_cos-z(i)*zbox*beta_cos) & / xbox end do do i = 1, n x(i) = x(i) - 0.5d0 y(i) = y(i) - 0.5d0 z(i) = z(i) - 0.5d0 end do do i = 1, n x(i) = x(i)*xbox + y(i)*ybox*gamma_cos & + z(i)*zbox*beta_cos y(i) = y(i)*ybox*gamma_sin + z(i)*zbox*beta_term z(i) = z(i)*zbox*gamma_term end do end if end if c c write out the new coordinates to a file c ixyz = freeunit () if (mode .eq. 2) then xyzfile = filename(1:leng)//'.frac' call version (xyzfile,'new') open (unit=ixyz,file=xyzfile,status='new') else xyzfile = filename(1:leng)//'.xyz' call version (xyzfile,'new') open (unit=ixyz,file=xyzfile,status='new') end if call prtxyz (ixyz) close (unit=ixyz) c c perform any final tasks before program exit c call final end c c c ################################################################# c ## ## c ## subroutine molmerge -- connect fragments into molecules ## c ## ## c ################################################################# c c c "molmerge" connects fragments and removes duplicate atoms c during generation of a unit cell from an asymmetric unit c c subroutine molmerge use atomid use atoms use couple use molcul implicit none integer i,j,k,m,h integer im,km,in,kn real*8 r,eps real*8 xi,yi,zi real*8 xr,yr,zr logical ih,kh logical merge,join logical, allocatable :: omit(:) logical, allocatable :: hydro(:) c c c parse the system to find molecules and fragments c call molecule c c perform dynamic allocation of some local arrays c allocate (omit(n)) c c zero out the list of atoms to be deleted c do i = 1, n omit(i) = .false. end do c c first pass tests all pairs for duplicate atoms c eps = 0.05d0 do i = 1, n-1 xi = x(i) yi = y(i) zi = z(i) do k = i+1, n km = molcule(k) xr = x(k) - xi yr = y(k) - yi zr = z(k) - zi call image (xr,yr,zr) r = sqrt(xr*xr + yr*yr + zr*zr) merge = .false. if (r .lt. eps) merge = .true. c c translate molecular fragment to the closest image c if (merge) then xr = xr - x(k) + xi yr = yr - y(k) + yi zr = zr - z(k) + zi do j = imol(1,km), imol(2,km) m = kmol(j) x(m) = x(m) + xr y(m) = y(m) + yr z(m) = z(m) + zr end do c c connections between partially duplicated fragments c omit(k) = .true. do j = 1, n12(k) m = i12(j,k) join = .true. do h = 1, n12(m) if (i12(h,m) .eq. i) join = .false. end do if (join) then n12(m) = n12(m) + 1 i12(n12(m),m) = i end if join = .true. do h = 1, n12(i) if (i12(h,i) .eq. m) join = .false. end do if (join) then n12(i) = n12(i) + 1 i12(n12(i),i) = m end if end do end if end do end do c c delete any duplicated atoms identical by symmetry c j = n do i = j, 1, -1 if (omit(i)) call delete (i) end do c c perform deallocation of some local arrays c deallocate (omit) c c parse the system to find molecules and fragments c call molecule c c perform dynamic allocation of some local arrays c allocate (hydro(n)) c c find hydrogen atoms for use in connectivity assignment c do i = 1, n hydro(i) = .false. if (atomic(i) .eq. 1) hydro(i) = .true. if (name(i)(1:1) .eq. 'H') hydro(i) = .true. end do c c second pass tests all pairs for atoms to be bonded c do i = 1, n-1 im = molcule(i) in = n12(i) ih = hydro(i) xi = x(i) yi = y(i) zi = z(i) do k = i+1, n km = molcule(k) kn = n12(k) kh = hydro(k) xr = x(k) - xi yr = y(k) - yi zr = z(k) - zi call image (xr,yr,zr) r = sqrt(xr*xr + yr*yr + zr*zr) merge = .false. if (im .ne. km) then eps = 2.0d0 if (ih .or. kh) eps = 1.6d0 if (ih .and. kh) eps = 0.0d0 if (r .lt. eps) merge = .true. end if c c translate molecular fragment to the closest image c if (merge) then xr = xr - x(k) + xi yr = yr - y(k) + yi zr = zr - z(k) + zi do j = imol(1,km), imol(2,km) m = kmol(j) x(m) = x(m) + xr y(m) = y(m) + yr z(m) = z(m) + zr end do c c connection between bonded atoms in different fragments c n12(i) = n12(i) + 1 i12(n12(i),i) = k n12(k) = n12(k) + 1 i12(n12(k),k) = i end if end do end do c c perform deallocation of some local arrays c deallocate (hydro) c c sort the connected atom lists into ascending order c do i = 1, n call sort (n12(i),i12(1,i)) end do return end c c c ############################################################## c ## ## c ## subroutine cellatom -- add new atom to the unit cell ## c ## ## c ############################################################## c c c "cellatom" completes the addition of a symmetry related atom c to a unit cell by updating the atom type and attachment arrays c c subroutine cellatom (jj,j) use atomid use atoms use couple implicit none integer i,j,jj,delta c c c attachments of replicated atom are analogous to base atom c delta = jj - j n12(jj) = n12(j) do i = 1, n12(j) i12(i,jj) = i12(i,j) + delta end do type(jj) = type(j) name(jj) = name(j) return end c c c ############################################################# c ## ## c ## subroutine bigblock -- create a block of unit cells ## c ## ## c ############################################################# c c c "bigblock" replicates the coordinates of a single unit cell c to give a larger unit cell as a block of repeated units c c subroutine bigblock (na,nb,nc) use atoms use boxes implicit none integer i,j,k integer ii,jj,nsym integer na,nb,nc real*8, allocatable :: trans(:,:) c c c perform dynamic allocation of some local arrays c nsym = na * nb * nc allocate (trans(3,nsym)) c c construct translation offsets for the replicated cells c nsym = 0 do i = (1-na)/2, na/2 do j = (1-nb)/2, nb/2 do k = (1-nc)/2, nc/2 nsym = nsym + 1 trans(1,nsym) = i trans(2,nsym) = j trans(3,nsym) = k end do end do end do c c put the original cell at the top of the replica list c do i = 1, nsym if (trans(1,i).eq.0 .and. trans(2,i).eq.0 & .and. trans(3,i).eq.0) k = i end do do i = k, 2, -1 trans(1,i) = trans(1,i-1) trans(2,i) = trans(2,i-1) trans(3,i) = trans(3,i-1) end do trans(1,1) = 0 trans(2,1) = 0 trans(3,1) = 0 c c translate the original unit cell to make a block of cells c do i = 2, nsym ii = (i-1) * n do j = 1, n jj = j + ii x(jj) = x(j) + trans(1,i) y(jj) = y(j) + trans(2,i) z(jj) = z(j) + trans(3,i) call cellatom (jj,j) end do end do n = nsym * n c c update the cell dimensions and fractional coordinates c xbox = xbox * dble(na) ybox = ybox * dble(nb) zbox = zbox * dble(nc) do i = 1, n x(i) = x(i) / dble(na) y(i) = y(i) / dble(nb) z(i) = z(i) / dble(nc) end do c c perform deallocation of some local arrays c deallocate (trans) return end c c c ########################################################### c ## ## c ## subroutine symmetry -- apply space group symmetry ## c ## ## c ########################################################### c c c "symmetry" applies symmetry operators to the fractional c coordinates of the asymmetric unit in order to generate c the symmetry related atoms of the full unit cell c c subroutine symmetry (spacegrp) use atoms use math implicit none integer i,j,k integer ii,jj,kk integer nsym,noff real*8 one6,five6 real*8 xoff,yoff,zoff character*10 spacegrp c c c P1 space group (International Tables 1) c if (spacegrp .eq. 'P1 ') then nsym = 1 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c P1(-) space group (International Tables 2) c else if (spacegrp .eq. 'P1(-) ') then nsym = 2 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c P2 space group (International Tables 3) c else if (spacegrp .eq. 'P2 ') then nsym = 2 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c P21 space group (International Tables 4) c else if (spacegrp .eq. 'P21 ') then nsym = 2 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c C2 space group (International Tables 5) c else if (spacegrp .eq. 'C2 ') then nsym = 2 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Pm space group (International Tables 6) c else if (spacegrp .eq. 'Pm ') then nsym = 2 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pc space group (International Tables 7) c else if (spacegrp .eq. 'Pc ') then nsym = 2 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Cm space group (International Tables 8) c else if (spacegrp .eq. 'Cm ') then nsym = 2 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Cc space group (International Tables 9) c else if (spacegrp .eq. 'Cc ') then nsym = 2 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + 0.5d0 + zoff end if call cellatom (jj,j) end do end do end do c c P2/m space group (International Tables 10) c else if (spacegrp .eq. 'P2/m ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c P21/m space group (International Tables 11) c else if (spacegrp .eq. 'P21/m ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c C2/m space group (International Tables 12) c else if (spacegrp .eq. 'C2/m ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P2/c space group (International Tables 13) c else if (spacegrp .eq. 'P2/c ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c P21/c space group (International Tables 14) c else if (spacegrp .eq. 'P21/c ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c P21/n space group (International Tables 14) c else if (spacegrp .eq. 'P21/n ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c P21/a space group (International Tables 14) c else if (spacegrp .eq. 'P21/a ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c C2/c space group (International Tables 15) c else if (spacegrp .eq. 'C2/c ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P21212 space group (International Tables 18) c else if (spacegrp .eq. 'P21212 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c P212121 space group (International Tables 19) c else if (spacegrp .eq. 'P212121 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) end if call cellatom (jj,j) end do end do c c C2221 space group (International Tables 20) c else if (spacegrp .eq. 'C2221 ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Pca21 space group (International Tables 29) c else if (spacegrp .eq. 'Pca21 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pmn21 space group (International Tables 31) c else if (spacegrp .eq. 'Pmn21 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pna21 space group (International Tables 33) c else if (spacegrp .eq. 'Pna21 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pn21a space group (International Tables 33) c else if (spacegrp .eq. 'Pn21a ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) end if call cellatom (jj,j) end do end do c c Pnn2 space group (International Tables 34) c else if (spacegrp .eq. 'Pnn2 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Cmc21 space group (International Tables 36) c else if (spacegrp .eq. 'Cmc21 ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 4) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Aba2 space group (International Tables 41) c else if (spacegrp .eq. 'Aba2 ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Fdd2 space group (International Tables 43) c else if (spacegrp .eq. 'Fdd2 ') then nsym = 4 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 4) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Iba2 space group (International Tables 45) c else if (spacegrp .eq. 'Iba2 ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Pnna space group (International Tables 52) c else if (spacegrp .eq. 'Pnna ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pmna space group (International Tables 53) c else if (spacegrp .eq. 'Pmna ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pcca space group (International Tables 54) c else if (spacegrp .eq. 'Pcca ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pbam space group (International Tables 55) c else if (spacegrp .eq. 'Pbam ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pccn space group (International Tables 56) c else if (spacegrp .eq. 'Pccn ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pbcm space group (International Tables 57) c else if (spacegrp .eq. 'Pbcm ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pnnm space group (International Tables 58) c else if (spacegrp .eq. 'Pnnm ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pmmn space group (International Tables 59) c else if (spacegrp .eq. 'Pmmn ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 8) then x(jj) = -x(j) y(jj) = y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pbcn space group (International Tables 60) c else if (spacegrp .eq. 'Pbcn ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = z(j) else if (i .eq. 8) then x(jj) = x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pbca space group (International Tables 61) c else if (spacegrp .eq. 'Pbca ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c Pnma space group (International Tables 62) c else if (spacegrp .eq. 'Pnma ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Cmcm space group (International Tables 63) c else if (spacegrp .eq. 'Cmcm ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Cmca space group (International Tables 64) c else if (spacegrp .eq. 'Cmca ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Ccca space group (International Tables 68) c else if (spacegrp .eq. 'Ccca ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Fddd space group (International Tables 70) c else if (spacegrp .eq. 'Fddd ') then nsym = 8 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Ibam space group (International Tables 72) c else if (spacegrp .eq. 'Ibam ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 7) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c Ibca space group (International Tables 73) c else if (spacegrp .eq. 'Ibca ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P41 space group (International Tables 76) c else if (spacegrp .eq. 'P41 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -y(j) y(jj) = x(j) z(jj) = 0.25d0 + z(j) else if (i .eq. 4) then x(jj) = y(j) y(jj) = -x(j) z(jj) = 0.75d0 + z(j) end if call cellatom (jj,j) end do end do c c P43 space group (International Tables 78) c else if (spacegrp .eq. 'P43 ') then nsym = 4 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -y(j) y(jj) = x(j) z(jj) = 0.75d0 + z(j) else if (i .eq. 4) then x(jj) = y(j) y(jj) = -x(j) z(jj) = 0.25d0 + z(j) end if call cellatom (jj,j) end do end do c c I4(-) space group (International Tables 82) c else if (spacegrp .eq. 'I4(-) ') then nsym = 4 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P4/n space group (International Tables 85) c else if (spacegrp .eq. 'P4/n ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c P42/n space group (International Tables 86) c else if (spacegrp .eq. 'P42/n ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c I4/m space group (International Tables 87) c else if (spacegrp .eq. 'I4/m ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 7) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 8) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff end if call cellatom (jj,j) end do end do end do c c I41/a space group (International Tables 88) c else if (spacegrp .eq. 'I41/a ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 5) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 8) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P41212 space group (International Tables 92) c else if (spacegrp .eq. 'P41212 ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.25d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.75d0 + z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.25d0 - z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.75d0 - z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = 0.5d0 - z(j) end if call cellatom (jj,j) end do end do c c P43212 space group (International Tables 96) c else if (spacegrp .eq. 'P43212 ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.75d0 + z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.25d0 + z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.75d0 - z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.25d0 - z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = 0.5d0 - z(j) end if call cellatom (jj,j) end do end do c c P4(-)21m space group (International Tables 113) c else if (spacegrp .eq. 'P4(-)21m') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = z(j) else if (i .eq. 8) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = z(j) end if call cellatom (jj,j) end do end do c c P4(-)21c space group (International Tables 114) c else if (spacegrp .eq. 'P4(-)21c') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 8) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c P4(-)m2 space group (International Tables 115) c else if (spacegrp .eq. 'P4(-)m2 ') then nsym = 8 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 5) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c I4(-)2d space group (International Tables 122) c else if (spacegrp .eq. 'I4(-)2d ') then nsym = 8 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 8) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c I41/amd space group (Intl. Tables 141, origin at center) c else if (spacegrp .eq. 'I41/amd ') then nsym = 16 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 4) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 5) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 7) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 8) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 9) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 10) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 11) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 12) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 13) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 14) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 15) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 16) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P31 space group (International Tables 144) c else if (spacegrp .eq. 'P31 ') then nsym = 3 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third2 + z(j) end if call cellatom (jj,j) end do end do c c P32 space group (International Tables 145) c else if (spacegrp .eq. 'P32 ') then nsym = 3 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third2 + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third + z(j) end if call cellatom (jj,j) end do end do c c R3 space group (International Tables 146) c else if (spacegrp .eq. 'R3 ') then nsym = 3 noff = 3 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = third2 yoff = third zoff = third else if (k .eq. 3) then xoff = third yoff = third2 zoff = third2 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -y(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) - x(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P3(-) space group (International Tables 147) c else if (spacegrp .eq. 'P3(-) ') then nsym = 6 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = -z(j) end if call cellatom (jj,j) end do end do c c R3(-) space group (Intl. Tables 148, Hexagonal Axes) c c else if (spacegrp .eq. 'R3(-) ') then c nsym = 6 c noff = 3 c do i = 1, nsym c ii = (i-1) * noff * n c do k = 1, noff c kk = ii + (k-1)*n c if (k .eq. 1) then c xoff = 0.0d0 c yoff = 0.0d0 c zoff = 0.0d0 c else if (k .eq. 2) then c xoff = third2 c yoff = third c zoff = third c else if (k .eq. 3) then c xoff = third c yoff = third2 c zoff = third2 c end if c do j = 1, n c jj = j + kk c if (i .eq. 1) then c x(jj) = x(j) + xoff c y(jj) = y(j) + yoff c z(jj) = z(j) + zoff c else if (i .eq. 2) then c x(jj) = -y(j) + xoff c y(jj) = x(j) - y(j) + yoff c z(jj) = z(j) + zoff c else if (i .eq. 3) then c x(jj) = y(j) - x(j) + xoff c y(jj) = -x(j) + yoff c z(jj) = z(j) + zoff c else if (i .eq. 4) then c x(jj) = -x(j) + xoff c y(jj) = -y(j) + yoff c z(jj) = -z(j) + zoff c else if (i .eq. 5) then c x(jj) = y(j) + xoff c y(jj) = y(j) - x(j) + yoff c z(jj) = -z(j) + zoff c else if (i .eq. 6) then c x(jj) = x(j) - y(j) + xoff c y(jj) = x(j) + yoff c z(jj) = -z(j) + zoff c end if c call cellatom (jj,j) c end do c end do c end do c c R3(-) space group (Intl. Tables 148, Rhombohedral Axes) c else if (spacegrp .eq. 'R3(-) ') then nsym = 6 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 3) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 6) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) end if call cellatom (jj,j) end do end do c c P3121 space group (International Tables 152) c else if (spacegrp .eq. 'P3121 ') then nsym = 6 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third2 + z(j) else if (i .eq. 4) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = x(j) - y(j) y(jj) = -y(j) z(jj) = third2 - z(j) else if (i .eq. 6) then x(jj) = -x(j) y(jj) = y(j) - x(j) z(jj) = third - z(j) end if call cellatom (jj,j) end do end do c c P3221 space group (International Tables 154) c else if (spacegrp .eq. 'P3221 ') then nsym = 6 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third2 + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third + z(j) else if (i .eq. 4) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = x(j) - y(j) y(jj) = -y(j) z(jj) = third - z(j) else if (i .eq. 6) then x(jj) = -x(j) y(jj) = y(j) - x(j) z(jj) = third2 - z(j) end if call cellatom (jj,j) end do end do c c R3m space group (International Tables 160) c else if (spacegrp .eq. 'R3m ') then nsym = 6 noff = 3 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = third2 yoff = third zoff = third else if (k .eq. 3) then xoff = third yoff = third2 zoff = third2 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -y(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) - x(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 5) then x(jj) = y(j) - x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = z(j) + zoff end if call cellatom (jj,j) end do end do end do c c R3c space group (International Tables 161) c else if (spacegrp .eq. 'R3c ') then nsym = 6 noff = 3 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = third2 yoff = third zoff = third else if (k .eq. 3) then xoff = third yoff = third2 zoff = third2 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -y(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) - x(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 5) then x(jj) = y(j) - x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 6) then x(jj) = x(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P3(-)c1 space group (International Tables 165) c else if (spacegrp .eq. 'P3(-)c1 ') then nsym = 12 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = y(j) y(jj) = x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = x(i) - y(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 6) then x(jj) = -x(j) y(jj) = y(i) - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 7) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = -z(j) else if (i .eq. 9) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 11) then x(jj) = y(j) - x(i) y(jj) = y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 12) then x(jj) = x(j) y(jj) = x(j) - y(i) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c R3(-)m space group (Intl. Tables 166, Rhombohedral Axes) c else if (spacegrp .eq. 'R3(-)m ') then nsym = 12 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 3) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 4) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 5) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 6) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 9) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 10) then x(jj) = z(j) y(jj) = y(j) z(jj) = x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 12) then x(jj) = x(j) y(jj) = z(j) z(jj) = y(j) end if call cellatom (jj,j) end do end do c c R3(-)c space group (International Tables 167) c else if (spacegrp .eq. 'R3(-)c ') then nsym = 12 noff = 3 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = third2 yoff = third zoff = third else if (k .eq. 3) then xoff = third yoff = third2 zoff = third2 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -y(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = y(j) - x(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 4) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 5) then x(jj) = x(j) - y(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 6) then x(jj) = -x(j) + xoff y(jj) = y(j) - x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 7) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 8) then x(jj) = y(j) + xoff y(jj) = y(j) - x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 9) then x(jj) = x(j) - y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 11) then x(jj) = y(j) - x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 12) then x(jj) = x(j) + xoff y(jj) = x(j) - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff end if call cellatom (jj,j) end do end do end do c c P61 space group (International Tables 169) c else if (spacegrp .eq. 'P61 ') then nsym = 6 noff = 1 one6 = 1.0d0 / 6.0d0 five6 = 5.0d0 / 6.0d0 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third2 + z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(i) z(jj) = five6 + z(j) else if (i .eq. 6) then x(jj) = x(j) - y(i) y(jj) = x(j) z(jj) = one6 + z(j) end if call cellatom (jj,j) end do end do c c P65 space group (International Tables 170) c else if (spacegrp .eq. 'P65 ') then nsym = 6 noff = 1 one6 = 1.0d0 / 6.0d0 five6 = 5.0d0 / 6.0d0 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = third2 + z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = third + z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(i) z(jj) = one6 + z(j) else if (i .eq. 6) then x(jj) = x(j) - y(i) y(jj) = x(j) z(jj) = five6 + z(j) end if call cellatom (jj,j) end do end do c c P63 space group (International Tables 173) c else if (spacegrp .eq. 'P63 ') then nsym = 6 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 6) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c P63/m space group (International Tables 176) c else if (spacegrp .eq. 'P63/m ') then nsym = 12 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 6) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 7) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = -z(j) else if (i .eq. 9) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 10) then x(jj) = x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 11) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 12) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = 0.5d0 - z(j) end if call cellatom (jj,j) end do end do c c P6(3)/mmc space group (Intl. Tables 194, Hexagonal Close Packed) c else if (spacegrp .eq. 'P63/mmc ') then nsym = 24 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 4) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 5) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 6) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 7) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 8) then x(jj) = x(j) - y(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 9) then x(jj) = -x(j) y(jj) = y(j) - x(j) z(jj) = -z(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 11) then x(jj) = y(j) - x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 12) then x(jj) = x(j) y(jj) = x(j) - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 13) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 14) then x(jj) = y(j) y(jj) = y(j) - x(j) z(jj) = -z(j) else if (i .eq. 15) then x(jj) = x(j) - y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 16) then x(jj) = x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 17) then x(jj) = -y(j) y(jj) = x(j) - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 18) then x(jj) = y(j) - x(j) y(jj) = -x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 19) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 20) then x(jj) = y(j) - x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 21) then x(jj) = x(j) y(jj) = x(j) - y(j) z(jj) = z(j) else if (i .eq. 22) then x(jj) = y(j) y(jj) = x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 23) then x(jj) = x(j) - y(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 24) then x(jj) = -x(j) y(jj) = y(j) - x(j) z(jj) = 0.5d0 + z(j) end if call cellatom (jj,j) end do end do c c Pa3(-) space group (International Tables 205) c else if (spacegrp .eq. 'Pa3(-) ') then nsym = 24 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 - x(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = 0.5d0 - z(j) y(jj) = -x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 11) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - z(j) z(jj) = -x(j) else if (i .eq. 12) then x(jj) = 0.5d0 - y(j) y(jj) = -z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 13) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 14) then x(jj) = 0.5d0 + x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 15) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 16) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + y(j) z(jj) = z(j) else if (i .eq. 17) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 18) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 + x(j) z(jj) = y(j) else if (i .eq. 19) then x(jj) = 0.5d0 + z(j) y(jj) = x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 20) then x(jj) = z(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 21) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 22) then x(jj) = y(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 23) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + z(j) z(jj) = x(j) else if (i .eq. 24) then x(jj) = 0.5d0 + y(j) y(jj) = z(j) z(jj) = 0.5d0 - x(j) end if call cellatom (jj,j) end do end do c c P4(-)3m space group (International Tables 215) c else if (spacegrp .eq. 'P4(-)3m ') then nsym = 24 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 12) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 14) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 15) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 16) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 17) then x(jj) = x(j) y(jj) = z(j) z(jj) = y(j) else if (i .eq. 18) then x(jj) = -x(j) y(jj) = z(j) z(jj) = -y(j) else if (i .eq. 19) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = y(j) else if (i .eq. 20) then x(jj) = x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 21) then x(jj) = z(j) y(jj) = y(j) z(jj) = x(j) else if (i .eq. 22) then x(jj) = z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 23) then x(jj) = -z(j) y(jj) = y(j) z(jj) = -x(j) else if (i .eq. 24) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = x(j) end if call cellatom (jj,j) end do end do c c I4(-)3m space group (Intl. Tables 217, Body Centered Cubic) c else if (spacegrp .eq. 'I4(-)3m ') then nsym = 24 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 11) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 13) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 14) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 15) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 16) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 17) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 18) then x(jj) = -x(j) + xoff y(jj) = z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 19) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 20) then x(jj) = x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 21) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 22) then x(jj) = z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 23) then x(jj) = -z(j) + xoff y(jj) = y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 24) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = x(j) + zoff end if call cellatom (jj,j) end do end do end do c c P4(-)3n space group (International Tables 218) c else if (spacegrp .eq. 'P4(-)3n ') then nsym = 24 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 12) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 14) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 15) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 16) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 17) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 18) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 19) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 20) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 21) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 22) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 23) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 24) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + x(j) end if call cellatom (jj,j) end do end do c c I4(-)3d space group (International Tables 220) c else if (spacegrp .eq. 'I4(-)3d ') then nsym = 24 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 11) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = -z(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 13) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 14) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 15) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 16) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 17) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 18) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 19) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 20) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 21) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 22) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 23) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 24) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.75d0 + x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Pm3(-)m space group (International Tables 221) c else if (spacegrp .eq. 'Pm3(-)m ') then nsym = 48 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 12) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 14) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 15) then x(jj) = y(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 16) then x(jj) = -y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 17) then x(jj) = x(j) y(jj) = z(j) z(jj) = -y(j) else if (i .eq. 18) then x(jj) = -x(j) y(jj) = z(j) z(jj) = y(j) else if (i .eq. 19) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 20) then x(jj) = x(j) y(jj) = -z(j) z(jj) = y(j) else if (i .eq. 21) then x(jj) = z(j) y(jj) = y(j) z(jj) = -x(j) else if (i .eq. 22) then x(jj) = z(j) y(jj) = -y(j) z(jj) = x(j) else if (i .eq. 23) then x(jj) = -z(j) y(jj) = y(j) z(jj) = x(j) else if (i .eq. 24) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 25) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 26) then x(jj) = x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 27) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 28) then x(jj) = -x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 29) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 30) then x(jj) = -z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 31) then x(jj) = z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 32) then x(jj) = z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 33) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 34) then x(jj) = y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 35) then x(jj) = -y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 36) then x(jj) = y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 37) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = z(j) else if (i .eq. 38) then x(jj) = y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 39) then x(jj) = -y(j) y(jj) = x(j) z(jj) = -z(j) else if (i .eq. 40) then x(jj) = y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 41) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = y(j) else if (i .eq. 42) then x(jj) = x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 43) then x(jj) = x(j) y(jj) = z(j) z(jj) = y(j) else if (i .eq. 44) then x(jj) = -x(j) y(jj) = z(j) z(jj) = -y(j) else if (i .eq. 45) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = x(j) else if (i .eq. 46) then x(jj) = -z(j) y(jj) = y(j) z(jj) = -x(j) else if (i .eq. 47) then x(jj) = z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 48) then x(jj) = z(j) y(jj) = y(j) z(jj) = x(j) end if call cellatom (jj,j) end do end do c c Pn3(-)n space group (Intl. Tables 222, origin at center) c else if (spacegrp .eq. 'Pn3(-)n ') then nsym = 48 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 7) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = 0.5d0 - z(j) y(jj) = x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = 0.5d0 - y(j) y(jj) = z(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 12) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = y(j) y(jj) = x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 14) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 15) then x(jj) = y(j) y(jj) = 0.5d0 - x(j) z(jj) = z(j) else if (i .eq. 16) then x(jj) = 0.5d0 - y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 17) then x(jj) = x(j) y(jj) = z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 18) then x(jj) = 0.5d0 - x(j) y(jj) = z(j) z(jj) = y(j) else if (i .eq. 19) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 20) then x(jj) = x(j) y(jj) = 0.5d0 - z(j) z(jj) = y(j) else if (i .eq. 21) then x(jj) = z(j) y(jj) = y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 22) then x(jj) = z(j) y(jj) = 0.5d0 - y(j) z(jj) = x(j) else if (i .eq. 23) then x(jj) = 0.5d0 - z(j) y(jj) = y(j) z(jj) = x(j) else if (i .eq. 24) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 25) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 26) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 27) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 28) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 29) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 30) then x(jj) = -z(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 31) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + x(j) z(jj) = -y(j) else if (i .eq. 32) then x(jj) = 0.5d0 + z(j) y(jj) = -x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 33) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 34) then x(jj) = 0.5d0 + y(j) y(jj) = -z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 35) then x(jj) = -y(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 36) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + z(j) z(jj) = -x(j) else if (i .eq. 37) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 38) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 39) then x(jj) = -y(j) y(jj) = 0.5d0 + x(j) z(jj) = -z(j) else if (i .eq. 40) then x(jj) = 0.5d0 + y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 41) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 42) then x(jj) = 0.5d0 + x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 43) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 44) then x(jj) = -x(j) y(jj) = 0.5d0 + z(j) z(jj) = -y(j) else if (i .eq. 45) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 46) then x(jj) = -z(j) y(jj) = 0.5d0 + y(j) z(jj) = -x(j) else if (i .eq. 47) then x(jj) = 0.5d0 + z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 48) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + x(j) end if call cellatom (jj,j) end do end do c c Pm3(-)n space group (International Tables 223) c else if (spacegrp .eq. 'Pm3(-)n ') then nsym = 48 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = -x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 7) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = -z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = -y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 12) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 14) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 15) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 16) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 17) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 18) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 19) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 20) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 21) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 22) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 23) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 24) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 25) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 26) then x(jj) = x(j) y(jj) = y(j) z(jj) = -z(j) else if (i .eq. 27) then x(jj) = x(j) y(jj) = -y(j) z(jj) = z(j) else if (i .eq. 28) then x(jj) = -x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 29) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 30) then x(jj) = -z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 31) then x(jj) = z(j) y(jj) = x(j) z(jj) = -y(j) else if (i .eq. 32) then x(jj) = z(j) y(jj) = -x(j) z(jj) = y(j) else if (i .eq. 33) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 34) then x(jj) = y(j) y(jj) = -z(j) z(jj) = x(j) else if (i .eq. 35) then x(jj) = -y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 36) then x(jj) = y(j) y(jj) = z(j) z(jj) = -x(j) else if (i .eq. 37) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 38) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 39) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 40) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 41) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 42) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 43) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 44) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 45) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 46) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 47) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 48) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + x(j) end if call cellatom (jj,j) end do end do c c Pn3(-)m space group (Intl. Tables 224, origin at center) c else if (spacegrp .eq. 'Pn3(-)m ') then nsym = 48 noff = 1 do i = 1, nsym ii = (i-1) * n do j = 1, n jj = j + ii if (i .eq. 1) then x(jj) = x(j) y(jj) = y(j) z(jj) = z(j) else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - y(j) z(jj) = z(j) else if (i .eq. 3) then x(jj) = 0.5d0 - x(j) y(jj) = y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 4) then x(jj) = x(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 5) then x(jj) = z(j) y(jj) = x(j) z(jj) = y(j) else if (i .eq. 6) then x(jj) = z(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 7) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - x(j) z(jj) = y(j) else if (i .eq. 8) then x(jj) = 0.5d0 - z(j) y(jj) = x(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 9) then x(jj) = y(j) y(jj) = z(j) z(jj) = x(j) else if (i .eq. 10) then x(jj) = 0.5d0 - y(j) y(jj) = z(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 11) then x(jj) = y(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 12) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - z(j) z(jj) = x(j) else if (i .eq. 13) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + x(j) z(jj) = -z(j) else if (i .eq. 14) then x(jj) = -y(j) y(jj) = -x(j) z(jj) = -z(j) else if (i .eq. 15) then x(jj) = 0.5d0 + y(j) y(jj) = -x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 16) then x(jj) = -y(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 17) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + z(j) z(jj) = -y(j) else if (i .eq. 18) then x(jj) = -x(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 19) then x(jj) = -x(j) y(jj) = -z(j) z(jj) = -y(j) else if (i .eq. 20) then x(jj) = 0.5d0 + x(j) y(jj) = -z(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 21) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + y(j) z(jj) = -x(j) else if (i .eq. 22) then x(jj) = 0.5d0 + z(j) y(jj) = -y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 23) then x(jj) = -z(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 24) then x(jj) = -z(j) y(jj) = -y(j) z(jj) = -x(j) else if (i .eq. 25) then x(jj) = -x(j) y(jj) = -y(j) z(jj) = -z(j) else if (i .eq. 26) then x(jj) = 0.5d0 + x(j) y(jj) = 0.5d0 + y(j) z(jj) = -z(j) else if (i .eq. 27) then x(jj) = 0.5d0 + x(j) y(jj) = -y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 28) then x(jj) = -x(j) y(jj) = 0.5d0 + y(j) z(jj) = 0.5d0 + z(j) else if (i .eq. 29) then x(jj) = -z(j) y(jj) = -x(j) z(jj) = -y(j) else if (i .eq. 30) then x(jj) = -z(j) y(jj) = 0.5d0 + x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 31) then x(jj) = 0.5d0 + z(j) y(jj) = 0.5d0 + x(j) z(jj) = -y(j) else if (i .eq. 32) then x(jj) = 0.5d0 + z(j) y(jj) = -x(j) z(jj) = 0.5d0 + y(j) else if (i .eq. 33) then x(jj) = -y(j) y(jj) = -z(j) z(jj) = -x(j) else if (i .eq. 34) then x(jj) = 0.5d0 + y(j) y(jj) = -z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 35) then x(jj) = -y(j) y(jj) = 0.5d0 + z(j) z(jj) = 0.5d0 + x(j) else if (i .eq. 36) then x(jj) = 0.5d0 + y(j) y(jj) = 0.5d0 + z(j) z(jj) = -x(j) else if (i .eq. 37) then x(jj) = 0.5d0 - y(j) y(jj) = 0.5d0 - x(j) z(jj) = z(j) else if (i .eq. 38) then x(jj) = y(j) y(jj) = x(j) z(jj) = z(j) else if (i .eq. 39) then x(jj) = 0.5d0 - y(j) y(jj) = x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 40) then x(jj) = y(j) y(jj) = 0.5d0 - x(j) z(jj) = 0.5d0 - z(j) else if (i .eq. 41) then x(jj) = 0.5d0 - x(j) y(jj) = 0.5d0 - z(j) z(jj) = y(j) else if (i .eq. 42) then x(jj) = x(j) y(jj) = 0.5d0 - z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 43) then x(jj) = x(j) y(jj) = z(j) z(jj) = y(j) else if (i .eq. 44) then x(jj) = 0.5d0 - x(j) y(jj) = z(j) z(jj) = 0.5d0 - y(j) else if (i .eq. 45) then x(jj) = 0.5d0 - z(j) y(jj) = 0.5d0 - y(j) z(jj) = x(j) else if (i .eq. 46) then x(jj) = 0.5d0 - z(j) y(jj) = y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 47) then x(jj) = z(j) y(jj) = 0.5d0 - y(j) z(jj) = 0.5d0 - x(j) else if (i .eq. 48) then x(jj) = z(j) y(jj) = y(j) z(jj) = x(j) end if call cellatom (jj,j) end do end do c c Fm3(-)m space group (Intl. Tables 225, Face Centered Cubic) c else if (spacegrp .eq. 'Fm3(-)m ') then nsym = 48 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 11) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 13) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 14) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 15) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 16) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 17) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 18) then x(jj) = -x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 19) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 20) then x(jj) = x(j) + xoff y(jj) = -z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 21) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 22) then x(jj) = z(j) + xoff y(jj) = -y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 23) then x(jj) = -z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 24) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 27) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 28) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 31) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 32) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 35) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 36) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 37) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 38) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 39) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 40) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 41) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 42) then x(jj) = x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 43) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 44) then x(jj) = -x(j) + xoff y(jj) = z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 45) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 46) then x(jj) = -z(j) + xoff y(jj) = y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 47) then x(jj) = z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 48) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Fm3(-)c space group (International Tables 226) c else if (spacegrp .eq. 'Fm3(-)c ') then nsym = 48 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 11) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 13) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 14) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 15) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 16) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 17) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 18) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 19) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 20) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 21) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 22) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 23) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 24) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 27) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 28) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 31) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 32) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 35) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 36) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 37) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 38) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 39) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 40) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 41) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 42) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 43) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 44) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 45) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 46) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 47) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 48) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Fd3(-)m space group (Intl. Tables 227, origin at center) c else if (spacegrp .eq. 'Fd3(-)m ') then nsym = 48 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 7) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 8) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 11) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 12) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 13) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 14) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 15) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 16) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 17) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 18) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 19) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 20) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 21) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 22) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 23) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 24) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 27) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 28) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 31) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 32) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 35) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 36) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 37) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 38) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 39) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 40) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 41) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 42) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 43) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 44) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 45) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 46) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 47) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 48) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Fd3(-)c space group (Intl. Tables 228, origin at center) c else if (spacegrp .eq. 'Fd3(-)c ') then nsym = 48 noff = 4 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.0d0 yoff = 0.5d0 zoff = 0.5d0 else if (k .eq. 3) then xoff = 0.5d0 yoff = 0.0d0 zoff = 0.5d0 else if (k .eq. 4) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.0d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 7) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 8) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 11) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 12) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 13) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 14) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 15) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 16) then x(jj) = -y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 17) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 18) then x(jj) = -x(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 19) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 20) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = -z(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 21) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 22) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 23) then x(jj) = -z(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 24) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 27) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 28) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 31) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 32) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 35) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 36) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 37) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 38) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 39) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 40) then x(jj) = y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 41) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 42) then x(jj) = x(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 43) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 44) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = z(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 45) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 46) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 47) then x(jj) = z(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 48) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 + x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Im3(-)m space group (Intl. Tables 229, Body Centered Cubic) c else if (spacegrp .eq. 'Im3(-)m ') then nsym = 48 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 4) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 11) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 13) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 14) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 15) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 16) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 17) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 18) then x(jj) = -x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 19) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 20) then x(jj) = x(j) + xoff y(jj) = -z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 21) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 22) then x(jj) = z(j) + xoff y(jj) = -y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 23) then x(jj) = -z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 24) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 27) then x(jj) = x(j) + xoff y(jj) = -y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 28) then x(jj) = -x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = -z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 31) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 32) then x(jj) = z(j) + xoff y(jj) = -x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = y(j) + xoff y(jj) = -z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 35) then x(jj) = -y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 36) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 37) then x(jj) = -y(j) + xoff y(jj) = -x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 38) then x(jj) = y(j) + xoff y(jj) = x(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 39) then x(jj) = -y(j) + xoff y(jj) = x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 40) then x(jj) = y(j) + xoff y(jj) = -x(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 41) then x(jj) = -x(j) + xoff y(jj) = -z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 42) then x(jj) = x(j) + xoff y(jj) = -z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 43) then x(jj) = x(j) + xoff y(jj) = z(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 44) then x(jj) = -x(j) + xoff y(jj) = z(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 45) then x(jj) = -z(j) + xoff y(jj) = -y(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 46) then x(jj) = -z(j) + xoff y(jj) = y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 47) then x(jj) = z(j) + xoff y(jj) = -y(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 48) then x(jj) = z(j) + xoff y(jj) = y(j) + yoff z(jj) = x(j) + zoff end if call cellatom (jj,j) end do end do end do c c Ia3(-)d space group (International Tables 230) c else if (spacegrp .eq. 'Ia3(-)d ') then nsym = 48 noff = 2 do i = 1, nsym ii = (i-1) * noff * n do k = 1, noff kk = ii + (k-1)*n if (k .eq. 1) then xoff = 0.0d0 yoff = 0.0d0 zoff = 0.0d0 else if (k .eq. 2) then xoff = 0.5d0 yoff = 0.5d0 zoff = 0.5d0 end if do j = 1, n jj = j + kk if (i .eq. 1) then x(jj) = x(j) + xoff y(jj) = y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 2) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = -y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 3) then x(jj) = -x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 4) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 5) then x(jj) = z(j) + xoff y(jj) = x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 6) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 7) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = -x(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 8) then x(jj) = -z(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 9) then x(jj) = y(j) + xoff y(jj) = z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 10) then x(jj) = -y(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 11) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 12) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = -z(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 13) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 14) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 15) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 16) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 17) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 18) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 19) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 20) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 21) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 22) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 23) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 + x(j) + zoff else if (i .eq. 24) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 25) then x(jj) = -x(j) + xoff y(jj) = -y(j) + yoff z(jj) = -z(j) + zoff else if (i .eq. 26) then x(jj) = 0.5d0 + x(j) + xoff y(jj) = y(j) + yoff z(jj) = 0.5d0 - z(j) + zoff else if (i .eq. 27) then x(jj) = x(j) + xoff y(jj) = 0.5d0 - y(j) + yoff z(jj) = 0.5d0 + z(j) + zoff else if (i .eq. 28) then x(jj) = 0.5d0 - x(j) + xoff y(jj) = 0.5d0 + y(j) + yoff z(jj) = z(j) + zoff else if (i .eq. 29) then x(jj) = -z(j) + xoff y(jj) = -x(j) + yoff z(jj) = -y(j) + zoff else if (i .eq. 30) then x(jj) = 0.5d0 - z(j) + xoff y(jj) = 0.5d0 + x(j) + yoff z(jj) = y(j) + zoff else if (i .eq. 31) then x(jj) = 0.5d0 + z(j) + xoff y(jj) = x(j) + yoff z(jj) = 0.5d0 - y(j) + zoff else if (i .eq. 32) then x(jj) = z(j) + xoff y(jj) = 0.5d0 - x(j) + yoff z(jj) = 0.5d0 + y(j) + zoff else if (i .eq. 33) then x(jj) = -y(j) + xoff y(jj) = -z(j) + yoff z(jj) = -x(j) + zoff else if (i .eq. 34) then x(jj) = y(j) + xoff y(jj) = 0.5d0 - z(j) + yoff z(jj) = 0.5d0 + x(j) + zoff else if (i .eq. 35) then x(jj) = 0.5d0 - y(j) + xoff y(jj) = 0.5d0 + z(j) + yoff z(jj) = x(j) + zoff else if (i .eq. 36) then x(jj) = 0.5d0 + y(j) + xoff y(jj) = z(j) + yoff z(jj) = 0.5d0 - x(j) + zoff else if (i .eq. 37) then x(jj) = 0.25d0 - y(j) + xoff y(jj) = 0.75d0 - x(j) + yoff z(jj) = 0.75d0 + z(j) + zoff else if (i .eq. 38) then x(jj) = 0.25d0 + y(j) + xoff y(jj) = 0.25d0 + x(j) + yoff z(jj) = 0.25d0 + z(j) + zoff else if (i .eq. 39) then x(jj) = 0.75d0 - y(j) + xoff y(jj) = 0.75d0 + x(j) + yoff z(jj) = 0.25d0 - z(j) + zoff else if (i .eq. 40) then x(jj) = 0.75d0 + y(j) + xoff y(jj) = 0.25d0 - x(j) + yoff z(jj) = 0.75d0 - z(j) + zoff else if (i .eq. 41) then x(jj) = 0.25d0 - x(j) + xoff y(jj) = 0.75d0 - z(j) + yoff z(jj) = 0.75d0 + y(j) + zoff else if (i .eq. 42) then x(jj) = 0.75d0 + x(j) + xoff y(jj) = 0.25d0 - z(j) + yoff z(jj) = 0.75d0 - y(j) + zoff else if (i .eq. 43) then x(jj) = 0.25d0 + x(j) + xoff y(jj) = 0.25d0 + z(j) + yoff z(jj) = 0.25d0 + y(j) + zoff else if (i .eq. 44) then x(jj) = 0.75d0 - x(j) + xoff y(jj) = 0.75d0 + z(j) + yoff z(jj) = 0.25d0 - y(j) + zoff else if (i .eq. 45) then x(jj) = 0.25d0 - z(j) + xoff y(jj) = 0.75d0 - y(j) + yoff z(jj) = 0.75d0 + x(j) + zoff else if (i .eq. 46) then x(jj) = 0.75d0 - z(j) + xoff y(jj) = 0.75d0 + y(j) + yoff z(jj) = 0.25d0 - x(j) + zoff else if (i .eq. 47) then x(jj) = 0.75d0 + z(j) + xoff y(jj) = 0.25d0 - y(j) + yoff z(jj) = 0.75d0 - x(j) + zoff else if (i .eq. 48) then x(jj) = 0.25d0 + z(j) + xoff y(jj) = 0.25d0 + y(j) + yoff z(jj) = 0.25d0 + x(j) + zoff end if call cellatom (jj,j) end do end do end do end if c c set the total number of atoms in the full unit cell c n = nsym * noff * n return end