XmlmmCIF equivalent: atom_type Data items in the ATOM_TYPE category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. XmlmmCIF equivalent: atom_type/analytical_mass_percent Mass percentage of this atom type derived from chemical analysis. XmlmmCIF equivalent: atom_type/description A description of the atom(s) designated by this atom type. In most cases this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. XmlmmCIF equivalent: atom_type/number_in_cell Total number of atoms of this atom type in the unit cell. XmlmmCIF equivalent: atom_type/oxidation_number Formal oxidation state of this atom type in the structure. XmlmmCIF equivalent: atom_type/radius_bond The effective intramolecular bonding radius in angstroms of this atom type. XmlmmCIF equivalent: atom_type/radius_contact The effective intermolecular bonding radius in angstroms of this atom type. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_a1 The a1 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_a2 The a2 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_a3 The a3 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_a4 The a4 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_b1 The b1 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_b2 The b2 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_b3 The b3 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_b4 The b4 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_Cromer_Mann_c The c Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. XmlmmCIF equivalent: atom_type/scat_dispersion_imag The imaginary component of the anomalous dispersion scattering factors, f'' (in electrons), for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. XmlmmCIF equivalent: atom_type/scat_dispersion_real The real component of the anomalous dispersion scattering factors, f' (in electrons), for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. XmlmmCIF equivalent: atom_type/scat_length_neutron The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. XmlmmCIF equivalent: atom_type/scat_source Reference to source of scattering factors used for this atom type. XmlmmCIF equivalent: atom_type/scat_versus_stol_list A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. XmlmmCIF equivalent: atom_type/symbol The code used to identify the atom specie(s) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underline with the additional proviso that digits designate an oxidation state and must be followed by a + or - character.