A.7. 8 scat (D) Atom-type Parameters

Packet Size - Variable (one packet per atom type)

1number of atoms of this type per unit cell
2atomic weight
3atomic number
4number of electrons in neutral atoms or ions
5atomic bond radius in Angstroms
6atomic contact radius in Angstroms
7flag if interpolated scat. factors are stored in refl 0/1 = no/yes
9effective spin quantum number
10neutron scattering length in cm*10-12
11atom type symbol1 (8 characters)
12-20Cromer-Mann coefficients a1, b1, a2, b2, a3, b3, a4, b4, c
21-45real part of dispersion scattering factor for data sets 1 to 25
61-85imaginary part of dispersion scattering factor for data sets 1 to 25
95source of scattering data1 (40 characters)
98mass percentage of element from chemical analysis
99e.s.d. of mass percentage in IDN 98
100atomic scattering factor2 at s = 0.00
101atomic scattering factor at s = 0.01
102atomic scattering factor at s = 0.02
. . .. . . . . . . . . . . .
299atomic scattering factor3 at s= 1.99
 1 This ID number will be repeated for each word required tocontain the character string.
 2 Scattering factors at s-intervals of 0.01 need NOT bepresent. The fineness of the table is optional.
 3 Additional scattering factors for a given atom type arestored in 300-499, 500-699, 700-899, ...