Before you can draw the orbitals, you first have to compute the wavefunctions for the material. This can be done with any number of software, a free example of this could be using Quantum Espresso (QE) for DFT calculation.
After you have the wavefunctions for the system you should export them in a plottable format, such as xsf (in QE this is doeable with the pp.x executable).
You can then plot the orbitals, polyhedra, and many more properties with, again, any number of software such as avogadro, VESTA, XCrysDen, and many more.
An easy way (though not very flexible in my opinion) for doing all of this in a single software, but only for relatively simple systems, would be to use burai. This is a nice way of generating input files for QE, making simple DFT calculations and visualizing some aspects of the output.