\documentstyle[a4,12pt]{article}\pagestyle{empty}\textwidth 16cm\topmargin  0.0cm\oddsidemargin 0.0cm % Text normally has 3cm margin on left.\textheight 24cm\begin{document}\parskip 12pt\parindent 0cmBONDLA is a program to calculate bond lengths and angles and their esds from theunit cell parameters, atomic coordinates, and errors on atomic coordinates.BONDLA requires an input file containing the following information. All input isfree format and keyworded. In this version of BONDLA, esds on the cellparameters are ignored. This is reasonable for powder data, but may not be forhighly-accurate single crystal work.\begin{center}\begin{tabular}{ll}{\tt TITLE} & A title line of up to 75 characters (A).\\\\{\tt LATT} &  Lattice centrosymmetricity and centring (A,A).\\\\&\begin{tabular}{ccl}A & = & Acentric\\C & = & Centrosymmetric\\P & = & Primitive\\A & = & A-face centred\\B & = & B-face centred\\C & = & C-face centred\\F & = & All-faces centred\\I & = & Body centred\\R & = & Rhombohedral (Hexagonal axes)\\\end{tabular}\\\\{\tt SYMM} & Symmetry operators as in International Tables : eg x,y,z.\\&        Include sufficient SYMM lines to generate the space group.\\\\{\tt CELL} & Lattice parameters A B C Alpha Beta Gamma (6F).\\ &        Assumed units Angstroms and degrees.\\\\{\tt CESD} & Errors on the lattice parameters (6F).\\ & In the current version of the program these are not used since the values\\ & from powder data are generally very small.\\\\{\tt ATOM} & Atom label, x,y,z, err(x),err(y),err(z) (A,6F).\\&        A line for each crystallographic atom position.\\\\{\tt BOND} & Min.\ and max.\ bonding distances, and max.\ contact distance(3F).\\&      Bond angles are only calculated for bonding atoms.\\\\& [Optional] \\{\tt TORS} & {\tt ATOM1} Atom label [Sym Op Translation]\\{\tt TORS} & {\tt ATOM2} Atom label [Sym Op Translation]\\{\tt TORS} & {\tt ATOM3} Atom label [Sym Op Translation]\\{\tt TORS} & {\tt ATOM4} Atom label [Sym Op Translation]\\&        Four lines must be given for each torsion angle that is required.\\\end{tabular}\end{center}\newpageLines beginning with the word {\tt TEXT} are treated as comment lines in theinput file. For the calculation of torsion angles, it may be necessary to usesymmetry related atoms. Specify the atom label and then the number of thesymmetry operator as listed in the line printer file BONDLA.LIS. A translationalcomponent may be required when the symmetry operator does not act at the origin,e.g. $x,\bar{y},z$ is the mirror plane $x,0,z$, but $x,1-y,z$ is a mirror planeat $x,\frac{1}{2},z$. If this mirror plane is symmetry operator number 2 in thelist and it is required to generate an atom on the other side of the planeat $x,\frac{1}{2},z$, then the following is required after the atom label:2 0.0 1.0 0.0. Use a negative symmetry operator number to indicate that$\bar{x},\bar{y},\bar{z}$ should also be applied to the atom.An example input file is given in shown below:\small\begin{center}\begin{verbatim}TITLE SF6 at 5K wav = 1.595A D2B dataTEXT  Space group is C2/m.LATT   C    CSYMM    x,                  y,                  zSYMM    x,                 -y,                  zCELL  13.80093   8.14000   4.74931    90.000    95.590    90.000CESD   0.00024   0.00014   0.00008     0.000     0.001     0.000ATOM S(1)    0.00000   0.00000   0.00000     0.00000   0.00000   0.00000ATOM S(2)    0.66779   0.00000   0.58137     0.00053   0.00000   0.00140ATOM F(1)    0.06870   0.00000   0.28190     0.00022   0.00000   0.00060ATOM F(2)    0.74707   0.00000   0.36738     0.00023   0.00000   0.00058ATOM F(3)    0.59030   0.00000   0.79911     0.00022   0.00000   0.00065ATOM F(4)    0.06461  -0.13499  -0.12065     0.00014   0.00026   0.00042ATOM F(5)    0.72549  -0.13488   0.75870     0.00017   0.00029   0.00045ATOM F(6)    0.60957   0.13529   0.41067     0.00016   0.00027   0.00041BOND     0.010     2.000     3.500\end{verbatim}\end{center}\end{document}