****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** SamarskiteY__R070161-1__Powder__Xray_Data_XY_Processed__9657[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.004 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3551 3.651110 1 1 0 2 24.3412 3.653167 -0.0139 -0.002058 30.0962 2.966505 1 1 1 2 30.0984 2.966293 0.0022 0.000212 31.2260 2.861712 2 0 0 2 31.2437 2.860135 0.0177 0.001577 37.8791 2.373020 0 2 0 2 37.8679 2.373699 -0.0112 -0.000678 43.3464 2.085557 1 1 2 2 43.3366 2.086006 -0.0098 -0.000449 49.8743 1.826818 2 2 0 2 49.8812 1.826584 0.0069 0.000235 51.6118 1.769332 3 1 0 2 51.6104 1.769375 -0.0014 -0.000044 52.7307 1.734395 0 2 2 2 52.7244 1.734588 -0.0063 -0.000193 53.2449 1.718852 2 2 1 2 53.2425 1.718925 -0.0024 -0.000073 60.1607 1.536749 1 1 3 2 60.1581 1.536810 -0.0026 -0.000060 62.5536 1.483594 2 2 2 2 62.5746 1.483146 0.0210 0.000448 80.6106 1.190757 4 2 1 2 80.6042 1.190835 -0.0064 -0.000078 rmse = 0.00012611358 A =5.7203(8) B =4.7474(9) C =5.0820(8) Alpha =90 Beta =90 Gamma =90 Volume = 138.01(2)