Site position Wyckoff notation

No. of positions Wyckoff notation Site symmetry Coordinates of equivalent positions... 

Element symbol, atom identifier for this atom, oxidation state, number of positions, Wyckoff notation, atomic coordinates xyz, isotropic or anisotropic displacement factors, site occupation, all values with s.u. (standard uncertainty) Conditions of measurement (by defined acronyms) ... 

Regarding the free parameters, for exarr tle a, the notation 8.174(1) in Table 1.3-5 means 8.174 0.001. The chemical formula and the unit cell contents can easily be calculated from the site multiplicities (given by the Wyckoff positions) and the occupancies. So can the (crystallographic) density, using the appropriate atomic masses. 

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