COMM Na2Ca3Al12F14 + CaF2 , 8 mm, 1.5A, HI ! Current global Chi2 (Bragg contrib.) = 1.873 ! Files => DAT-file: nac6mm_1p5HI, PCR-file: nac6mm_1p5HI !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 5 2 -4 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 1 0 1 1 1 0 4 0 0 1 8 1 1 0 1 0 1 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1 1.494000 0.000000 0.0000 70.000 6.0000 0.0000 0.0000 40.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 7 0.05 0.80 0.80 0.80 0.80 4.0500 0.050000 164.3000 0.000 0.000 ! ! 39 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.04367 121.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 ! Background coefficients/codes for Pattern# 1 215.56 -57.593 -4.9077 -19.896 5.7091 -8.4626 11.000 21.000 161.000 221.000 231.000 251.000 5.4026 -7.8459 8.8348 -3.7735 3.0517 -4.0998 261.000 281.000 291.000 371.000 381.000 391.000 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.59 !------------------------------------------------------------------------------- Na2Ca3Al2F14 VARY xyz B ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 6 0 0 0.0 0.0 1.0 0 0 0 0 0 1944.635 0 7 0 ! I 21 3 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes CA1 CA 0.46624 0.00000 0.25000 0.42406 0.50000 0 0 0 0 211.00 0.00 0.00 101.00 0.00 AL1 AL 0.24773 0.24773 0.24773 0.37871 0.33333 0 0 0 0 241.00 241.00 241.00 71.00 0.00 NA1 NA 0.08413 0.08413 0.08413 1.74614 0.33333 0 0 0 0 271.00 271.00 271.00 61.00 0.00 F01 F 0.13861 0.30637 0.12085 0.81993 1.00000 0 0 0 0 301.00 311.00 321.00 51.00 0.00 F02 F 0.36395 0.36290 0.18720 1.03939 1.00000 0 0 0 0 331.00 341.00 351.00 41.00 0.00 F03 F 0.46150 0.46150 0.46150 0.72842 0.33333 0 0 0 0 361.00 361.00 361.00 31.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.77124E-01 0.00000 0.00000 0.00000 0.00000 0.00000 0 131.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.047695 -0.120481 0.153081 0.000000 0.053965 0.000000 0.000000 0 141.000 151.000 171.000 0.000 111.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 10.253119 10.253119 10.253119 90.000000 90.000000 90.000000 81.00000 81.00000 81.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 -0.06681 0.00125 0.00000 0.00000 0.04000 0.02000 0.00 0.00 201.00 191.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 9.20 !------------------------------------------------------------------------------- CaF2 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 2 0 0 0.0 0.0 1.0 0 0 0 0 0 312.300 0 7 0 ! F M 3 M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes CA1 CA 0.00000 0.00000 0.00000 0.00000 0.02083 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F01 F 0.25000 0.25000 0.25000 0.00000 0.04167 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.26914E-01 0.00000 1.30385 0.00000 0.00000 0.00000 0 91.00000 0.000 181.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.047695 -0.120481 0.153081 0.000000 0.053965 0.000000 0.000000 0 141.000 151.000 171.000 0.000 111.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.463792 5.463792 5.463792 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 -0.06681 0.00125 0.00000 0.00000 0.00000 0.00000 0.00 0.00 201.00 191.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 4.050 164.300 1