I have an argument which suggests that 4 points are sufficient, Please verify its correctness. The constraints that come from center of mass are easy to handle, by a simple translation.
The argument critically relies on the fact that scaling distances along any given principal axis does not change the direction of the principal axis. Then we proceed by scaling the distances in the system to fix the Momentum of Inertia.
Scaling x->a will leave $I_{xy} =0 $ invariant, where x,y,z are chosen to be the principal axis. This can be verified, by writing down the off-diagonal terms of the moment of inertia matrix.
$I_{xy}= -\Sigma m_i r_{xi} r_{yi} = 0$ and clearly scaling does not change $I_{xy}$
Now consider a regular Tetrahedron with each mass m = M/4(M is total mass) with arbitrary size. As it is a regular tetrahedron, moment of inertia, I is diagonal in any basis, so one is free to choose co-ordinates in any convenient way.
Now Consider the terms of the form $\Sigma m_i r_{xi}^2$,$\Sigma m_i r_{yi}^2$ and $\Sigma m_i r_{zi}^2$
We scale the system along its principal axis as x->ax, y->by,z->bz, The following equation determines a,
$a^2 \Sigma m_i r_{xi}^2 = (I_{xx}+I_{yy}-I_{zz})/2$
Similarly for y,z
We now have a system consisting of 4 particles, and the desired moment on inertia. Lastly translate to fix the COM location.
As the OP demonstrated that 3 is too few degrees of freedom, 4 is necessary and sufficient.