COMMAND FILE FOR FINAL REFINEMENT WITH FULLPROF
t-AlF3 P4/nmm
0 5 1 0 7 0 1 1 0 0 1 0 0 0 0 0 0
0 0 1 0 1 0 0 0 1 1 0 1 0 0 2 0 0
1.540560 1.544390 0.5000 90.0000 20.0000 0.7995 0.0000 90.00 0.0000
4 0.01 0.60 0.60 0.80 0.60 9.7000 0.0200 145.0000 0.000 0.000
1.00 11.20
15.56 16.26
19.50 20.46
24.80 25.70
41.80 43.18
57.50 58.78
145.00 170.00
44 !Number of refined parameters
-0.0716 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
517.85 -824.50 1288.5 5026.4 -2228.4 -7384.6
21.000 31.000 41.000 51.000 61.000 71.000
t-AlF3
11 0 0 0.0 0.0 1.0 0 0 0 0 0 0.00 0 5 0
P 4/N M M <-- Space group symbol
AL1 AL+3 0.00000 0.00000 0.00000 1.32901 0.25000 0 0 0
0.00 0.00 0.00 121.00 0.00
AL2 AL+3 0.25000 0.91302 0.32911 1.52389 0.50000 0 0 0
0.00 131.00 141.00 151.00 0.00
AL3 AL+3 0.25000 0.25000 0.41243 1.28035 0.12500 0 0 0
0.00 0.00 161.00 171.00 0.00
AL4 AL+3 0.25000 0.25000 0.90822 0.80932 0.12500 0 0 0
0.00 0.00 181.00 191.00 0.00
F1 F-1 0.62136 0.05224 0.83958 1.38376 1.00000 0 0 0
201.00 211.00 221.00 231.00 0.00
F2 F-1 0.25000 0.07661 0.41023 1.97025 0.50000 0 0 0
0.00 241.00 251.00 261.00 0.00
F3 F-1 0.12076 0.12076 0.90941 1.36307 0.50000 0 0 0
271.00 271.00 281.00 291.00 0.00
F4 F-1 0.12677 -0.12677 0.50000 1.48726 0.50000 0 0 0
301.00 -301.00 0.00 311.00 0.00
F5 F-1 0.75000 0.25000 0.24398 1.55892 0.25000 0 0 0
0.00 0.00 321.00 331.00 0.00
F6 F-1 0.25000 0.25000 0.66452 1.75834 0.12500 0 0 0
0.00 0.00 341.00 351.00 0.00
F7 F-1 0.25000 0.25000 0.15992 1.36630 0.12500 0 0 0
0.00 0.00 361.00 371.00 0.00
0.63460E-02 0.5321 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
81.00000 91.00 0.00 0.00 0.00 0.00
0.02028-0.03065 0.04167 0.0012 0.0000 0.0000 0.0000 0 U V W X Y Siz12
401.00 391.00 381.00 431.00 0.00 0.00 0.00
10.181854 10.181854 7.171205 90.000000 90.000000 90.000000 Cell params
101.00000 101.00000 111.00000 0.00000 0.00000 0.00000
0.93588 0.00000 0.08667 0.06896 0.00000 0.00000 O1 O2 A-symtry Params
441.00 0.00 411.00 421.00 0.00 0.00
SUMMARY OF THE RESULT
*******************************************************
*** PROGRAM FULLPROF (Version 3.2 - Jan97-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 06/26/97 Time: 16:19:15.61
=> PCR file code: talf3
=> DAT file code: talf3
=> Title: t-AlF3 P4/nmm
==> CONDITIONS OF THIS RUN:
=> Global Refinement of X-ray powder diffraction data
Bragg-Brentano or Debye-Scherrer geometry
=> The 5th default profile function was selected
=> Data supplied in free format
=> Wavelengths: 1.54056 1.54439
=> Base of peaks: 2.0*HW* 20.00
=> Cos(Monochromator angle)= 0.7995
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 9.7000 2Thmax: 145.0000 Step: 0.0200 No. of points: 6766
=> Crystal Structure Refinement for phase: 1
=> Scor: 4.4135
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 44
------------------------------------------------------------------------------
=> Phase No. 1 t-AlF3 P 4/N M M
------------------------------------------------------------------------------
=> No. of reflections: 894
==> ATOM PARAMETERS:
Name x sx y sy z sz B sB occ. socc.
AL1 0.00000( 0) 0.00000( 0) 0.00000( 0) 1.331( 52) 0.250( 0)
AL2 0.25000( 0) 0.91301( 20) 0.32911( 29) 1.518( 38) 0.500( 0)
AL3 0.25000( 0) 0.25000( 0) 0.41244( 50) 1.282( 78) 0.125( 0)
AL4 0.25000( 0) 0.25000( 0) 0.90821( 45) 0.817( 71) 0.125( 0)
F1 0.62137( 18) 0.05225( 18) 0.83957( 29) 1.381( 46) 1.000( 0)
F2 0.25000( 0) 0.07659( 36) 0.41025( 44) 1.973( 80) 0.500( 0)
F3 0.12075( 18) 0.12075( 18) 0.90943( 34) 1.358( 66) 0.500( 0)
F4 0.12676( 20) -0.12676( 20) 0.50000( 0) 1.489( 76) 0.500( 0)
F5 0.75000( 0) 0.25000( 0) 0.24406( 77) 1.549(114) 0.250( 0)
F6 0.25000( 0) 0.25000( 0) 0.66449( 84) 1.757(133) 0.125( 0)
F7 0.25000( 0) 0.25000( 0) 0.15990( 79) 1.363(123) 0.125( 0)
==> PROFILE PARAMETERS:
=> Cell parameters :
10.18190 0.00014
10.18190 0.00014
7.17129 0.00012
90.00000 0.00000
90.00000 0.00000
90.00000 0.00000
=> Overall scale factor : 0.006344715 0.000018291
=> ETA(p-V) or M(P-VII) : 0.53241 0.01211
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.02008 0.00132
-0.03032 0.00210
0.04155 0.00061
=> Preferred orientation: 0.93550 0.00221
0.00000 0.00000
=> Asymmetry parameters : 0.08706 0.00264
0.06888 0.00064
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.00126 0.00033
0.00000 0.00000
=> Strain parameters : 0.00000 0.00000
0.00000 0.00000
0.00000 0.00000
=> Size parameters : 0.00000 0.00000
0.00000 0.00000
==> GLOBAL PARAMETERS:
=> Zero-point: -0.0712 0.0010
=> Background Polynomial Parameters ==>
517.478 4.13062
-822.237 18.0344
1283.29 54.5744
5025.03 122.297
-2217.41 159.663
-7375.43 230.624
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:
=> Cycle: 4 => MaxCycle: 4
=> N-P+C: 6379
=> Rp: 6.51 Rwp: 9.69 Rexp: 2.18 Chi2: 19.8 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 9.44 Rwp: 12.9 Rexp: 2.89 Chi2: 19.8
=> Deviance: 0.127E+06 Dev* : 19.91
=> DW-Stat.: 0.1518 DW-exp: 1.9364
=> N-sigma of the GoF: 1063.614
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 6379
=> Rp: 6.51 Rwp: 9.69 Rexp: 2.18 Chi2: 19.8 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 9.44 Rwp: 12.9 Rexp: 2.89 Chi2: 19.8
=> Deviance: 0.127E+06 Dev* : 19.91
=> DW-Stat.: 0.1518 DW-exp: 1.9364
=> N-sigma of the GoF: 1063.614
=> Phase: 1
=> Bragg R-factor: 4.06 Vol: 743.455 Fract(%): 0.00
=> Rf-factor= 3.60 ATZ: 0.000 Brindley: 1.0000