****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** AgarditeY__R060924-9__Powder__Xray_Data_XY_RAW__9289[1] Symmetry constraint is: HEXAGONAL Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.7816 1.533036 6 1 2 2 26.8151 1.531152 0.0335 0.001884 12.5176 3.260991 3 1 0 2 12.5452 3.253829 0.0276 0.007161 10.4123 3.919913 3 0 0 2 10.4370 3.910616 0.0247 0.009297 12.0282 3.393499 2 2 0 2 12.0524 3.386693 0.0242 0.006806 15.9371 2.563102 4 1 0 2 15.9559 2.560099 0.0188 0.003002 9.1897 4.441836 1 2 0 2 9.2055 4.434222 0.0158 0.007614 43.2283 0.963413 1 2 6 2 43.2409 0.963146 0.0126 0.000267 36.4115 1.136020 5 6 2 2 36.4217 1.135712 0.0102 0.000308 39.8071 1.042482 10 1 2 2 39.8170 1.042233 0.0099 0.000249 9.7937 4.167633 2 0 1 2 9.7954 4.166898 0.0017 0.000734 22.3369 1.833414 4 3 1 2 22.3316 1.833841 -0.0053 -0.000427 11.5127 3.545314 1 2 1 2 11.5005 3.549087 -0.0122 -0.003773 38.0009 1.090112 10 0 2 2 37.9815 1.090649 -0.0194 -0.000537 7.7641 5.259081 1 0 1 2 7.7256 5.285385 -0.0385 -0.026304 20.5882 1.987477 2 3 2 2 20.5475 1.991372 -0.0407 -0.003896 35.2232 1.173103 4 3 4 2 35.1900 1.174175 -0.0332 -0.001072 rmse = 0.00065314061 A =13.547(3) B =13.547(3) C =5.920(2) Alpha =90 Beta =90 Gamma =120 Volume = 940.9(5)