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Core CIF Dictionary version 2.3

_atom_site_calc_flag

Name

'_atom_site_calc_flag'

Category: atom_site

Data type: char

Must appear in a looped list containing '_atom_site_label'

Permitted values:

d 'determined from diffraction measurements'
calc 'calculated from molecular geometry'
c 'abbreviation for "calc"'
dum 'dummy site with meaningless coordinates'


Enumeration default: d

Definition

    	
A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. The abbreviation 'c' may be used in place of 'calc'.

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