GEOM - ATOMS

ATOMS sig(xyz) limit sig(Uij) limit


Makes a publication listing of atomic coordinates and temperature factors, e.s.d.'s in the least significant digits in parentheses. Temperature factors for isotropic atoms appear alongside the coordinates, also the equivalent isotropic temperature factor for anisotropic atoms. Anisotropic temperature factors are always tabulated separately from the coordinates. The two parameters control the the automatic rounding of coordinated and thermal parameters respectively, according to their precision. The desired upper limit of the e.s.d. in the least significant digit is given, default limits being 20 for coordinate e.s.d. and 10 for temperature factors e.s.d.