Packet Size - Variable (one packet per atom type)

IDN | Description |

1 | number of atoms of this type per unit cell |

2 | atomic weight |

3 | atomic number |

4 | number of electrons in neutral atoms or ions |

5 | atomic bond radius in Angstroms |

6 | atomic contact radius in Angstroms |

7 | flag if interpolated scat. factors are stored in refl 0/1 = no/yes |

9 | effective spin quantum number |

10 | neutron scattering length in cm*10^{-12} |

11 | atom type symbol^{1} (8 characters) |

12-20 | Cromer-Mann coefficients a1, b1, a2, b2, a3, b3, a4, b4, c |

21-45 | real part of dispersion scattering factor for data sets 1 to 25 |

61-85 | imaginary part of dispersion scattering factor for data sets 1 to 25 |

95 | source of scattering data^{1} (40 characters) |

98 | mass percentage of element from chemical analysis |

99 | e.s.d. of mass percentage in IDN 98 |

100 | atomic scattering factor^{2} at s = 0.00 |

101 | atomic scattering factor at s = 0.01 |

102 | atomic scattering factor at s = 0.02 |

. . . | . . . . . . . . . . . . |

299 | atomic scattering factor^{3} 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, ... | |