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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_cell.atomic_mass
Name:_cell.atomic_mass
Definition:
Atomic mass of the contents of the unit cell. This is calculated
from the atom sites present in the ATOM_TYPE list, rather than
the ATOM_SITE lists of atoms in the refined model.
Type: Real
Units: dalton
The permitted range is 0.0 → infinity
Evaluation method:
mass = 0.
Loop t as atom_type {
mass += t.number_in_cell * t.atomic_mass
}
_cell.atomic_mass = mass
Category:
cell
