Hello,
I don't remember which one is the yag but it must be under (check this
values, some are refined):
!---------------------------------------------------------------------------
----
! Data for PHASE number: 2 ==> Current R_Bragg: 3.72
!---------------------------------------------------------------------------
----
Name: AlYO3
!
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 0.0 0.0 1.0 0 0 0 0 0 655.50 0 5 0
!
P n m a <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t /Codes
Y1 Y 0.05260 0.25000 0.98960 0.60000 0.50000 0 0 0
0.00 0.00 0.00 0.00 0.00
Al1 AL 0.00000 0.00000 0.50000 0.60000 0.50000 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.47500 0.25000 0.08600 0.70000 0.50000 0 0 0
0.00 0.00 0.00 0.00 0.00
O2 O 0.29300 0.04400 0.70300 0.70000 1.00000 0 0 0
0.00 0.00 0.00 0.00 0.00
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.86430E-02 0.3586 0.0000 0.0000 0.0000 0.0000 0
91.00000 211.00 0.00 0.00 0.00 0.00
! U V W X Y GauSiz LorSiz
Size-Model
0.05 -0.02 0.05 0.00000 0.00000 0.00000 0.00000 0
141.00 151.00 161.00 0.00 0.00 0.00 0.00
! a b c alpha beta gamma
5.325041 7.377855 5.184537 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00 0.000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
!---------------------------------------------------------------------------
----
! Data for PHASE number: 3 ==> Current R_Bragg: 2.19
!---------------------------------------------------------------------------
----
Name: Al5Y3O12
!
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 0.0 0.0 1.0 0 0 0 0 0 4748.00 0 5 0
!
I a 3 d <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t /Codes
Y1 Y 0.12500 0.00000 0.25000 0.60000 0.25000 0 0 0
0.00 0.00 0.00 0.00 0.00
Al1 AL 0.37500 0.00000 0.25000 0.60000 0.25000 0 0 0
0.00 0.00 0.00 0.00 0.00
Al2 AL 0.00000 0.00000 0.00000 0.60000 0.16660 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.46959 0.05040 0.35040 0.70000 1.00000 0 0 0
0.00 0.00 0.00 0.00 0.00
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.24751E-03 0.4377 0.0000 0.0000 0.0000 0.0000 0
101.00000 221.00 0.00 0.00 0.00 0.00
! U V W X Y GauSiz LorSiz
Size-Model
0.05 -0.02 0.05 0.00000 0.00000 0.00000 0.00000 0
171.00 181.00 191.00 0.00 0.00 0.00 0.00
! a b c alpha beta gamma
12.014633 12.014633 12.014633 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
