It's correct that PCI = 3*SSS+PSS .

You have
SSS 168 groups
PSS 0,1,2 3cells/group
So in total 168x3=504
The main requirements is to avoid PCI collision and confusion. Its recommended to avoid
same PCIs or PCIs with the same frequency shift mod6 (1antenna) or mod 3(2,4 antennas)
to nearby cells. Thus the problems in cell search and cell selection will be avoided

It gives an answer to your next question:

If we assume mod3 used for 2 or 4 Tx antenna case:
PCI=21 => RS frequency shift is 0 because 21mod3= 7
PCI=28 => RS frequency shift is 0 because 21mod3= 7
so not advisable to use PCI=21 and PCI=28 for neigh
BUT if Mod 6 is used in case of 1 Tx antenna:
PCI=21 => RS frequency shift 3 (21-18) because 21mod6=3
PCI=28 => RS frequency shift 4 (28-24) because 28mod6=4
it's possible to use PCI=21, PCI=28 for neighbours
Example 1 for PCI Planning: use same SSS and different PSS for the cells beloging to the
same site and ovelappings cells.This strategy is inline with most vendor approach for PCi
planning.
Example 2 for PCI Planning: Same PSS and different SSS for the cells belonging to the same
site. It leads to Overlapping RS in different cells So same PSS means always same RS freq
shift for mod 3-> PROBLEM!
Hope it helps.