****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Felsobanyaite__R060239-9__Powder__Xray_Data_XY_Processed__9646[1] Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.133 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 4.4535 9.408286 -1 0 1 2 4.4581 9.398244 0.0046 0.010042 6.9146 5.995982 1 1 1 2 6.9509 5.964063 0.0363 0.031919 7.6987 5.375327 2 1 0 2 7.7068 5.369615 0.0081 0.005712 8.7972 4.694867 -2 0 2 2 8.7893 4.699122 -0.0079 -0.004255 11.1490 3.694727 -1 0 3 2 11.1409 3.697424 -0.0081 -0.002698 11.8582 3.471960 2 1 2 2 11.8743 3.467206 0.0161 0.004754 14.3987 2.856050 0 3 2 2 14.3780 2.860171 -0.0207 -0.004121 17.9051 2.295830 -1 4 2 2 17.9056 2.295767 0.0005 0.000063 18.5827 2.212201 3 2 3 2 18.5781 2.212744 -0.0046 -0.000543 20.7880 1.978175 -6 2 2 2 20.7894 1.978045 0.0014 0.000131 21.6699 1.898070 -6 2 3 2 21.6676 1.898271 -0.0023 -0.000201 22.1692 1.855577 -2 4 4 2 22.1763 1.854989 0.0071 0.000588 23.0698 1.783638 2 2 5 2 23.0695 1.783663 -0.0003 -0.000025 rmse = 0.00019394378 A =13.050(5) B =10.124(5) C =11.103(7) Alpha =90 Beta =103.90(4) Gamma =90 Volume = 1424.0(7)