COMM Fluorite CaFl2 - IUCr CPD Round Robin, et.al- INEL PSD - QMW Lo ! Files => DAT-file: cafinel, PCR-file: cafinel !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor 0 5 1 8 2 0 1 1 0 1 1 0 0 1 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 -3 10 1 0 1 2 0 0 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 1.540560 1.540560 0.0000 90.0000 12.0000 1.0000 0.0000 90.00 0.5000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 6 0.01 0.10 0.60 0.60 0.60 0.5140 0.0300 122.3140 3.530 0.000 ! ! 2Theta/TOF Background 1.211 214.286 11.563 121.978 23.867 89.011 36.563 89.011 60.977 82.418 81.289 82.418 100.234 95.605 121.523 128.571 ! ! Excluded regions (LowT HighT) 0.51 20.00 120.00 124.00 ! ! 11 !Number of refined parameters ! ! Zero Code Sycos Code Sysin Code Lambda Code MORE 0.0039 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg: 2.81 !------------------------------------------------------------------------------- Fluorite ! !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 ! F M 3 M < <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t /Codes CA CA+2 0.00000 0.00000 0.00000 0.32879 0.02083 0 0 0 0.00 0.00 0.00 101.00 0.00 F F-1 0.25000 0.25000 0.25000 0.50628 0.04167 0 0 0 0.00 0.00 0.00 111.00 0.00 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.11193E-01 0.2745 0.0000 0.0000 0.0000 0.0000 0 21.00000 51.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model -0.01271 0.08111 0.02254 0.00000 0.00000 0.00000 0.00000 0 71.00 61.00 41.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 5.464979 5.464979 5.464979 90.000000 90.000000 90.000000 31.00000 31.00000 31.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.24067 0.04180 0.00000 0.00000 0.00 0.00 81.00 91.00 0.00 0.00 ! Hard limits for selected parameters: 1 -0.2000 0.2000