COMM PbCr ?? ! Files => DAT-file: pbcr, PCR-file: pbcr !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor 0 5 2 11 2 0 1 1 0 0 1 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 1 0 0 0 1 1 0 1 0 1 2 0 0 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 1.540560 1.544390 0.5000 90.0000 15.0000 0.7995 0.0000 80.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 40 0.01 0.20 0.20 0.20 0.80 5.0000 0.0100 150.0000 0.000 0.000 ! ! 2Theta/TOF Background 5.000 530.760 6.920 489.660 9.080 446.920 13.880 389.390 16.760 358.160 22.040 333.500 27.570 312.130 39.810 287.470 84.940 256.240 112.070 246.380 150.000 267.750 ! ! Excluded regions (LowT HighT) 1.00 10.00 150.00 170.00 ! ! 1 !Number of refined parameters ! ! Zero Code Sycos Code Sysin Code Lambda Code MORE 0.0337 121.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg: 1.82 !------------------------------------------------------------------------------- PbCr ?? ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 3 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0 ! P 21/C <--Space group symbol PB1 PB+2 0.21861 0.18445 0.05435 1.00000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 PB2 PB+2 0.24052 0.56295 0.13631 1.00000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 CR CR+3 0.28704 0.87394 0.20097 0.50000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.14573E-03 0.7855 0.0000 0.0000 0.0000 0.0000 0 0.00000 21.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.01160 0.00031 0.00182 0.00000 0.00000 0.00000 0.00000 0 51.00 41.00 31.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 5.462546 11.208424 9.573616 90.000000 91.196121 90.000000 81.00000 91.00000 101.00000 0.00000 111.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.02525 0.00100 0.00000 0.00000 0.00 0.00 61.00 71.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg: 1.63 !------------------------------------------------------------------------------- CrF3 ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 2 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0 ! R -3 C <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t /Codes CR CR+3 0.00000 0.00000 0.00000 0.50000 0.06000 0 0 0 0.00 0.00 0.00 0.00 0.00 F F-1 0.60000 0.00000 0.25000 0.80000 0.18000 0 0 0 0.00 0.00 0.00 0.00 0.00 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.14573E-01 0.7855 0.0000 0.0000 0.0000 0.0000 0 0.00000 21.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.01160 0.00031 0.00182 0.00000 0.00000 0.00000 0.00000 0 51.00 41.00 31.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 4.976699 4.976699 13.144844 90.000000 90.000000 120.000000 131.00000 131.00000 141.00000 0.00000 0.00000 131.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.02525 0.00100 0.00000 0.00000 0.00 0.00 61.00 71.00 0.00 0.00