****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Pezzottaite__R060583-1__Powder__Xray_Data_XY_Processed__5125[1] Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.069 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.1892 4.637875 0 0 6 2 19.1766 4.640910 -0.0126 -0.003035 19.3141 4.608057 3 0 0 2 19.3131 4.608305 -0.0010 -0.000248 22.2059 4.012206 1 1 6 2 22.2069 4.012031 0.0010 0.000176 22.3342 3.989376 2 2 0 2 22.3255 3.990909 -0.0087 -0.001533 27.3195 3.269816 0 3 6 2 27.3177 3.270030 -0.0018 -0.000215 31.2165 2.869031 4 1 3 2 31.2157 2.869098 -0.0008 -0.000068 33.7240 2.660784 3 3 0 2 33.7263 2.660606 0.0023 0.000178 38.8493 2.320112 0 0 12 2 38.8433 2.320455 -0.0060 -0.000343 40.5149 2.228327 1 1 12 2 40.5172 2.228204 0.0023 0.000123 40.7906 2.213875 5 2 0 2 40.7928 2.213758 0.0022 0.000117 41.9881 2.153359 5 2 3 2 41.9881 2.153359 0.0000 0.000000 43.8996 2.063779 0 6 6 2 43.8994 2.063788 -0.0002 -0.000010 49.5874 1.839222 1 4 12 2 49.5850 1.839306 -0.0024 -0.000084 50.7299 1.800391 2 5 9 2 50.7308 1.800362 0.0009 0.000029 52.3383 1.748712 3 3 12 2 52.3359 1.748786 -0.0024 -0.000074 52.5576 1.741921 6 3 0 2 52.5623 1.741776 0.0047 0.000145 53.5519 1.711858 6 3 3 2 53.5507 1.711895 -0.0012 -0.000036 53.8423 1.703297 7 1 6 2 53.8403 1.703356 -0.0020 -0.000059 56.4382 1.630858 3 6 6 2 56.4438 1.630709 0.0056 0.000149 63.4336 1.466612 3 0 18 2 63.4369 1.466544 0.0033 0.000068 63.8355 1.458334 0 9 6 2 63.8374 1.458295 0.0019 0.000038 67.2099 1.393003 3 6 12 2 67.2097 1.393007 -0.0002 -0.000004 78.8318 1.214032 1 4 21 2 78.8422 1.213897 0.0104 0.000134 79.3054 1.207960 10 1 9 2 79.2989 1.208043 -0.0065 -0.000083 83.2726 1.160146 0 0 24 2 83.2654 1.160228 -0.0072 -0.000082 rmse = 0.00005338129 A =15.9636(4) B =15.9636(4) C =27.8455(7) Alpha =90 Beta =90 Gamma =120 Volume = 6145.4(3)