Here we propose to integrate the anharmonic BC method with NCS-determined NMD, using 3 different types of information obtained from 3 different sources: (1) ADPs, as the result of single crystal structure refinement using SXD data; (2) from lattice expansion obtained from le Bail fits to measured VESUVIO powder diffraction patterns, and (3) NMDS obtained from Compton data recorded on VESUVIOAs a test system, we propose to measure Hexamethylenetetramine (HMT), (CH2)6N4. It is a relatively simple molecule with a number of industrial applications. Moreover, it forms a well-characterised crystal structure with well-known mode frequencies and the Gruneisen parameter values.