PARST input file

 1.Title card: TITLE (80A1)
 2.Space group card: symbol of the space group (80A1)
   It is important that the character in column 1 is the symbol of
   the Bravais lattice.
   N.B.- Rombohedral lattices must be indicated as P when a rombo-
   hedral cell is chosen, as R when the cell is hexagonal (obverse
   cell: -h+k+l = 3n )
 3.Control card (free format): N,D3,DM,NH1,NTN,LSP,LSL,NPR,NST,KL,
   KY,KC,KO,KB,KA,KT,KD,KE,KOR,NI
     N=Total number of atoms (max. 500)
     D3=Minimum distance for non-bonding intramol. contacts (dummy)
     DM=Maximum distance for non-bonding contacts
     NH1=Number of groups of hydrogen atoms whose coordinates must
         be calculated (max. number of H-atoms: 500-N)
     NTN=Number of torsion angles formed by non-bonded atoms
     LSP=Number of planes (max. 50)
     LSL=Number of lines (max. 50)
     NPR=Number of rings (max. 50)
     NST=Number of stereographic sets
     KL=Code for the format of the atomic parameters
     KY=0 no crystal data (cards 4 and 5 must not be given)
       =1 crystal data are printed
     KC=0 no coordinates,          =1 coordinates are printed
     KO=0 no orthog. coord.,       =1 orthog. coord. are printed
     KB=0 no bond distances,       =1 bond distances are printed
     KB=-1 only bond distances not involving hydrogens are printed
     KA=0 no angles,               =1 angles are printed
     KA=-1 only bond angles not involving hydrogens are printed
     KT=0 no torsions,             =1 torsion angles are calculated
     KT=-1 only torsion angles not involving hydrogens are printed
     KD=0 no interatomic contacts, =1 interatomic contacts are calc.
     KD=-1 only intra-contacts not involving hydrogens are printed
     KE=0 no intermolecular contacts, =1 intermolecular contacts
          less than DM and possible hydrogen bonds are calculated
     KE=-1 only inter-contacts not involving hydrogens are printed
     KOR=0  no thermal parameters in the input
     KOR=1, beta: exp[-(beta11*h**2+...+2*beta12*h*k+...)]
     KOR=2, U: exp[-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*
                                                   (a*)*(b*)+...)]
     KOR=3, B: exp[-0.25*(B11*h**2*(a*)**2+...+2*B12*h*k*
                                                   (a*)*(b*)+...)]
     KOR=4, b: exp[-(b11*h**2+...+b12*h*k+...)]
     KOR=5, U*:exp[-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*
                                       (a*)*(b*)*cos(gamma*)+...)]
     KOR=6, B*: exp[-0.25*(B11*h**2*(a*)**2+...+2*B12*h*k*
                                       (a*)*(b*)*cos(gamma*)+...)]
     KOR=7, anisotropic thermal parameters given in the input, but
            not processed and printed
 
 N.B.-If there are isotropic atoms together with anisotropic ones,
     the thermal parameter for them is given as U11 (or B11, etc.)
     and zeros must be given for U22, U33, U12, U13, U23
 
     NI=Number of pairs of subset of atoms whose coordinates are to
     be compared.
     If NI is negative only research of missing symmetries is
     carried out.
 4.Data card (free format): NNS,Z,AL
     NNS=Number of atomic species in the chemical formula
     Z  =Number of molecules in the unit cell
     AL =Wavelength (Cu or Mo K-alpha)
 5.Formula card (free format): symbols of the atoms, within apices,
     followed by their numbers
 6.Parameter card (free format): a,b,c,sigma(a),sigma(b),sigma(c),
     alpha,beta,gamma,sigma(alpha),sigma(beta),sigma(gamma)
 7.Coordinate format card: Format of the coordinate cards (80A1);
   this card is not given if KL=4
 8.Coordinate cards (thermal parameters are given only if KOR is
   not equal to zero)
     If KL=1: ATOM(6A1),X,Y,Z,S(X),S(Y),S(Z),B11,B22,B33,B23,B13,
              B12,S(B11),S(B22),S(B33),S(B23),S(B13),S(B12)
     If KL=2: ATOM(6A1),X,Y,Z,B11,B22,B33,B23,B13,B12,S(X),S(Y),
              S(Z),S(B11),S(B22),S(B33),S(B23),S(B13),S(B12)
     If KL=3: ATOM(6A1),X,S(X),Y,S(Y),Z,S(Z),B11,S(B11),B22,S(B22),
              B33,S(B33),B23,S(B23),B13,S(B13),B12,S(B12)
     If KL=4: FORMAT UNIMOL (7X,6A1,2X,3F8.5,12X,3(5A1,3X))
              KOR must be 0
   N.B.- When KY=0, i.e. the formula card is not given, the second
         character of the atomic labels cannot be alphabetic when
         the chemical simbol requires only one character (e.g.: H,
         B, C, N, O, F, O, S,... ).
         When KY=1, i.e. the formula card is given, there is no
         restriction for the second character of the labels of these
         atoms.
 9.Cards for hydrogens in calculated positions: KDG,D,SB
   (these cards mustn't be given if NH1=0)
     If KDG=1,(methyl):SB=ATOM1,ATOM2,ATOM3 (I1,1X,F6.4,3(6A1))
        ATOM1 is bonded to hydrogens and to ATOM2; ATOM2 is bonded
        to ATOM1 and to ATOM3
     If KDG=2,(methylene): as for methyl, ATOM2 and ATOM3 are bonded
        to ATOM1
     If KDG=3,(tert-C):SB=ATOM1,ATOM2,ATOM3,ATOM4 (I1,1X,F6.4,4(6A1)
        ATOM1 is bonded to hydrogen,ATOM2,ATOM3,ATOM4
     If KDG=4 (benzene): as for methylene
     If KDG=5 (alkyne): SB=ATOM1,ATOM2 (I1,1X,F6.4,2(6A1))
        ATOM1 is bonded to hydrogen and to ATOM2
     If KDG=6 (ethylenic system): as for tert-C; ATOM1 is bonded to
        two hydrogens and to ATOM2 which is planarly bonded to ATOM1
        ATOM3 and ATOM4
   N.B.- If KOR is not equal to zero, an isotropic thermal parameter
         is assigned equal to the arithmetic mean of the anisotropic
         parameters of the atom the hydrogen is attached to
     D = ATOM1-H distance (F6.4)
     SB= Labels of the non-hydrogen atoms
10.Cards for torsion angles formed by non-bonded atoms:
     ATOM1,ATOM2,ATOM3,ATOM4  (FORMAT (4(6A1))
11.Cards for LQ-planes: NT,NFP,names of the atoms
     FORMAT (2I2,4X,12(6A1)/(12(6A1)))
     NT=Total number of atoms (max 40)
     NFP=Number of the atoms not defining the plane
12.Cards for LQ-lines: NT,NFP,names of the atoms
     FORMAT (2I2,4X,12(6A1)/(12(6A1)))
     NT=Total number of atoms (max 40)
     NFP=Number of the atoms not defining the line
13.Cards for puckered rings: NP,Names of the atoms in the right
   sequence
     FORMAT (I2,6X,12(6A1)/(12(6A1)))
     NP=Number of the atoms of the ring (max 40)
14.Cards for stereographic projections: KO,NP,NQ,names of the atoms
   in the right sequence
     FORMAT(I1,2I2,3X,12(6A1)/(12(6A1)))
     KO=1,origin at 1st atom,Z axis along ATOM1-ATOM2
     KO=2,origin at 1st atom,Z axis perpendicular to the mean plane
          through the first NQ atoms, excepting ATOM1
     KO=3,origin at the center of the first NQ atoms, Z axis perpen-
          dicular to the plane through them
     NP=Total number of atoms (max 40)
     NQ=Number of the atoms defining the projection plane inclusive
     of first atom
15.Data for intermolecular contacts (always given ): IC,NE,NT
   (Free FORMAT)
     IC=1 if the space group is acentric
       =-1 if the space group is centric
     NE=Number of the equivalent positions (the general, X Y Z, and
        the centrosymmetric ones must be omitted)
     NT=Maximum translation required (suggested 1 when the set of
        atoms in the general position is the nearest to the origin,
        2 in the other cases)
16.Equivalent position cards: one equivalent position per card
   (38A1). Examples: 1/2-X,1/2+Y,1/2+Z
                       Y-X,-X,1/3+Z
17.Card with the total number of atoms whose coordinates are com-
   pared (free FORMAT).
18.Cards with the labels of the atoms whose coordinates are compared
   (12(6A1)). First the atoms of the first subset, then the atoms
   of the second subset exactly in the same sequence.
   Of course card 17 and cards 18 are not given if NI=0.