new XAS
atom Ti
ground_state 2p6 3d0

scaler_coulomb     $elel
#scaler_coulomb_cv   $elel     # since there is only cv in this 3d0 example, no detail spec needed
scaler_so_coupling $so-c
#scaler_so_val      $so-v      # refinement variable deemed not important enough, omitted
scaler_xtal_field  $xtal
threshold_corr     $thre

core_hole_broad    $core
deltag1            $dcor
wming1             $wmin
wmaxg1             $wmax

#polar_in   0 0 1     

begin_xtal
    1.000000   [Angstroems]   x y z       q      radius
    0.000000    0.000000   -1.952500    -2.00     1.95  O     1
   -1.952500    0.000000    0.000000    -2.00     1.95  O     2
    0.000000   -1.952500    0.000000    -2.00     1.95  O     3
    0.000000    0.000000    1.952500    -2.00     1.95  O     4
    1.952500    0.000000    0.000000    -2.00     1.95  O     5
    0.000000    1.952500    0.000000    -2.00     1.95  O     6
   -1.952500   -1.952500    1.952500    $q_Sr     3.38  Sr    7
    1.952500   -1.952500   -1.952500    $q_Sr     3.38  Sr    8
   -1.952500   -1.952500   -1.952500    $q_Sr     3.38  Sr    9
   -1.952500    1.952500   -1.952500    $q_Sr     3.38  Sr   10
    1.952500   -1.952500    1.952500    $q_Sr     3.38  Sr   11
    1.952500    1.952500    1.952500    $q_Sr     3.38  Sr   12
   -1.952500    1.952500    1.952500    $q_Sr     3.38  Sr   13
    1.952500    1.952500   -1.952500    $q_Sr     3.38  Sr   14
end_xtal