COMM Na5Cr3F14 ?? ! Files => DAT-file: na5, PCR-file: na5 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor 0 5 1 14 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 10 0.01 0.60 0.60 0.60 0.80 10.0000 0.0100 150.0000 0.000 0.000 ! ! 2Theta/TOF Background 10.000 447.800 11.850 418.910 13.250 394.140 19.040 352.870 22.050 334.300 26.690 315.730 32.480 299.220 47.550 288.900 61.230 274.460 73.510 253.820 90.430 222.870 111.990 204.290 140.260 208.420 150.000 214.610 ! ! 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 0.0911 141.00 0.0000 0.00 0.0063 121.00 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg: 33.18 !------------------------------------------------------------------------------- Na5Cr3F14 ?? ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 13 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0 ! P 21/N <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t /Codes CR1 CR+3 0.00000 0.00000 0.00000 0.50000 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 CR2 CR+3 0.00000 -0.50000 0.00000 0.50000 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 CR3 CR+3 0.00000 0.00000 0.50000 0.50000 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 NA1 NA+1 0.25203 -0.29049 0.23079 2.00000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 NA2 NA+1 0.24149 -0.23213 0.71832 2.00000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 NA3 NA+1 0.00000 -0.50000 0.50000 0.50000 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F-1 0.11133 -0.48292 -0.19121 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F2 F-1 0.13946 0.17073 0.52688 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F3 F-1 -0.11215 0.20536 0.53896 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F4 F-1 0.03585 -0.24438 0.06251 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F5 F-1 -0.12985 -0.44000 -0.17702 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F6 F-1 0.17163 0.03878 -0.00998 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 F7 F-1 0.00411 0.07027 0.24910 1.20000 1.00000 0 0 0 0.00 0.00 0.00 0.00 0.00 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.10000E-01 0.4782 0.0000 0.0000 0.0000 0.0000 0 11.00000 21.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.00159 0.00198 0.00173 0.00310 0.00000 0.00000 0.00000 0 51.00 41.00 31.00 131.00 0.00 0.00 0.00 ! a b c alpha beta gamma 10.509497 7.225223 7.271324 90.000000 90.674828 90.000000 81.00000 91.00000 101.00000 0.00000 111.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.02956 0.00088 0.00000 0.00000 0.00 0.00 61.00 71.00 0.00 0.00