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.