TITLE Na3Ni2BiO63c2m INSTRUMENTAL AND SIZE BROADENING !type of radiation Radiation X-RAY ! lambda1 lambda2 ratio Wavelength 0.2488 0.0000 0.0000 !instrumental aberrations zero sycos sysin Aberrations 0.0063 0.0000 0.0000 21.00 0.00 0.00 !instr. broadening u v w x Dg Dl Pseudo-Voigt 0.212350 -0.026930 0.001370 0.020980 561.39 1695.51 TRIM 31.00 41.00 51.00 0.00 0.00 0.00 STRUCTURAL ! a b c gamma Cell 5.399806 5.399806 16.156139 120.00 0.00 0.00 0.00 0.00 !Laue symmetry Symm -1 !number of layer types NLAYERS 3 !layer width Lwidth Infinite LAYER 1 !Layer symmetry LSYM None !Atom name number x y z Biso Occ Atom BI5+ 1 0.00000 0.00000 0.00000 0.05767 1.00000 0.00 0.00 0.00 0.00 0.00 Atom NI2+ 2 0.33333 0.66667 0.00000 0.65968 1.00000 0.00 0.00 0.00 0.00 0.00 Atom NI2+ 3 0.66667 0.33333 0.00000 0.65968 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 4 0.33333 0.00000 0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 5 0.00000 0.33333 0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 6 0.66667 0.66667 0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 7 0.00000 0.66667 -0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 8 0.66667 0.00000 -0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom O2- 9 0.33333 0.33333 -0.06647 0.67130 1.00000 0.00 0.00 0.00 0.00 0.00 Atom NA1+ 10 0.33333 0.00000 -0.16670 0.73331 1.00000 0.00 0.00 0.00 0.00 0.00 Atom NA1+ 11 0.00000 0.33333 -0.16670 0.73331 1.00000 0.00 0.00 0.00 0.00 0.00 Atom NA1+ 12 0.66667 0.66667 -0.16670 0.73331 1.00000 0.00 0.00 0.00 0.00 0.00 LAYER 2 = 1 LAYER 3 = 1 STACKING !stacking type EXPLICIT SPECIFIC 1 2 3 3 2 1 1 2 1 1 1 3 1 3 1 2 1 1 2 2 2 2 1 2 3 1 2 1 3 2 1 2 1 2 2 1 3 2 3 1 2 2 2 3 3 1 3 3 3 2 3 2 3 1 3 3 1 1 1 1 1 3 1 2 3 1 1 3 1 1 3 2 1 2 3 1 1 1 2 2 3 2 2 2 1 2 1 2 3 2 2 3 3 1 3 2 3 2 3 3 2 1 3 3 2 3 3 3 2 1 3 1 2 2 1 2 1 2 3 2 1 1 1 2 2 1 2 3 1 2 2 1 TRANSITIONS !layer 1 to layer 1 LT 0.600000 0.333330 0.000000 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 1 to layer 2 LT 0.200000 0.000000 0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 1 to layer 3 LT 0.200000 -0.333330 -0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 2 to layer 1 LT 0.600000 -0.333330 -0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 2 to layer 2 LT 0.200000 0.333330 0.000000 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 2 to layer 3 LT 0.200000 0.000000 0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 3 to layer 1 LT 0.600000 0.000000 0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 3 to layer 2 LT 0.200000 -0.333330 -0.333330 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 !layer 3 to layer 3 LT 0.200000 0.333330 0.000000 0.333333 0.00 0.00 0.00 0.00 FW 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 CALCULATION LMA Corrmax 30 Maxfun 2400 Tol 0.100000E-04 Nprint -1 EXPERIMENTAL !Filename Scale factor code File disorderedXPD.dat 5.84464 11.00 Excluded_Regions 7 4.3000 4.5000 5.8300 6.0500 6.7700 6.8500 9.6000 9.7500 11.2700 11.4000 11.7500 12.0100 14.8000 15.0000 Fformat XYSIGMA !Linear interpolation BgrInter BACKGROUND.BGR !Polynomial Number of coefficients BgrCheb 10 !Chebychev Polynomial coefficients -933602.62500 203616.57812 134767.40625 209040.79688 150451.56250 17436.05273 192322.90625 -13372.28613 -6254.10352 72642.14062 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 !Number of background patterns BgrNum 0