COMMAND FILE FOR EXTRACTING "|Fobs|" WITH FULLPROF
t-AlF3 P4/nmm
0 5 1 18 6 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 14.0000 0.7995 0.0000 80.00 0.0000
40 0.01 0.40 0.40 0.40 0.20 9.7000 0.0200 145.0000 0.000 0.000
9.71 1680.76
10.41 1579.38
10.63 1462.41
11.57 1368.83
13.19 1247.95
16.21 1107.58
18.51 1006.20
33.35 698.16
95.47 452.51
105.21 444.71
113.09 456.41
118.65 491.50
123.51 553.89
129.55 604.58
137.43 690.36
141.83 752.75
145.07 803.44
149.71 908.72
1.00 9.70
15.56 16.26
19.50 20.46
24.80 25.70
57.50 58.78
145.00 170.00
8 !Number of refined parameters
-0.0714 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
t-AlF3
0 0 0 0.0 0.0 1.0 2 0 0 0 0 0.00 0 5 0
P 4/N M M <-- Space group symbol
0.00100 0.4315 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
0.00000 21.00 0.00 0.00 0.00 0.00
0.01320-0.02265 0.04003 0.0049 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 101.00 0.00 0.00 0.00
10.181686 10.181686 7.171207 90.000000 90.000000 90.000000 Cell params
61.00000 61.00000 71.00000 0.00000 0.00000 0.00000
1.00000 0.00000 0.08607 0.06924 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 81.00 91.00 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: 14:45:13.50
=> PCR file code: talf30
=> DAT file code: talf30
=> 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* 14.00
=> 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
=> Pattern Matching (fixed scale) for phase: 1
=> Scor: 4.1565
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 8
------------------------------------------------------------------------------
=> Phase No. 1 t-AlF3 P 4/N M M
------------------------------------------------------------------------------
=> No. of reflections: 894
==> PROFILE PARAMETERS:
=> Cell parameters :
10.18125 0.00013
10.18125 0.00013
7.17076 0.00011
90.00000 0.00000
90.00000 0.00000
90.00000 0.00000
=> Overall scale factor : 0.001000000 0.000000000
=> ETA(p-V) or M(P-VII) : 0.37748 0.00458
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.01302 0.00099
-0.02842 0.00167
0.04480 0.00051
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.07960 0.00243
0.06924 0.00000
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.00490 0.00000
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: -0.0773 0.0009
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:
=> Cycle: 40 => MaxCycle: 40
=> N-P+C: 6561
=> Rp: 6.10 Rwp: 9.44 Rexp: 2.19 Chi2: 18.6 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 8.77 Rwp: 12.4 Rexp: 2.89 Chi2: 18.6
=> Deviance: 0.123E+06 Dev* : 18.75
=> DW-Stat.: 0.1657 DW-exp: 1.9259
=> N-sigma of the GoF: 1007.248
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 6561
=> Rp: 6.10 Rwp: 9.44 Rexp: 2.19 Chi2: 18.6 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 8.77 Rwp: 12.4 Rexp: 2.89 Chi2: 18.6
=> Deviance: 0.123E+06 Dev* : 18.75
=> DW-Stat.: 0.1657 DW-exp: 1.9259
=> N-sigma of the GoF: 1007.248
=> Phase: 1
=> Bragg R-factor: 2.28 Vol: 743.306 Fract(%): 0.00
=> Rf-factor= 1.32 ATZ: 0.000 Brindley: 1.0000
THE 447 EXTRACTED "|Fobs|"
Phase no.: 1 t-AlF3
1 1 0 5.69 1.94
0 0 1 23.26 6.52
1 0 1 106.22 1.12
2 0 0 140.60 1.45
1 1 1 72.28 0.71
2 0 1 229.54 1.36
2 1 1 157.92 1.03
2 2 0 187.87 2.16
0 0 2 3.61 0.04
1 0 2 217.60 1.62
3 1 0 201.87 1.12
2 2 1 207.14 1.09
1 1 2 165.14 0.87
3 0 1 224.64 1.81
3 1 1 47.71 0.78
2 0 2 131.16 1.89
2 1 2 8.99 2.53
3 2 1 44.05 2.65
4 0 0 8.93 1.04
2 2 2 46.31 3.64
3 0 2 66.72 3.35
3 3 0 5.78 0.53
4 0 1 4.92 0.40
3 1 2 9.20 0.54
0 0 3 160.09 6.30
4 1 1 20.02 2.93
1 0 3 13.88 2.29
4 2 0 62.52 2.00
3 3 1 71.86 2.17
1 1 3 46.26 1.51
3 2 2 87.01 2.04
4 2 1 63.87 1.88
2 0 3 74.86 1.94
2 1 3 41.79 2.46
4 0 2 108.87 3.09
4 1 2 168.46 2.05
5 1 0 36.73 2.44
3 3 2 27.03 1.63
2 2 3 28.62 1.78
5 0 1 140.20 2.03
4 3 1 99.14 1.43
3 0 3 92.72 1.33
5 1 1 113.52 1.31
4 2 2 143.42 1.49
3 1 3 115.55 1.18
5 2 1 27.65 1.21
3 2 3 83.17 2.30
4 4 0 271.54 4.40
0 0 4 216.48 4.02
5 0 2 229.40 2.08
4 3 2 162.21 1.47
1 0 4 228.18 1.99
5 3 0 107.99 1.06
4 4 1 129.92 1.21
5 1 2 146.38 1.20
4 0 3 299.25 2.18
1 1 4 206.25 1.59
4 1 3 76.74 2.09
6 0 0 258.25 2.58
5 3 1 147.78 1.41
3 3 3 291.14 2.37
2 0 4 112.95 1.04
5 2 2 45.97 1.26
2 1 4 126.52 2.21
6 0 1 138.69 1.78
4 2 3 237.52 2.25
6 1 1 70.68 2.30
6 2 0 253.90 2.81
4 4 2 232.72 2.34
2 2 4 78.11 1.01
3 1 4 49.67 1.36
5 4 1 44.11 1.14
5 0 3 143.27 2.61
4 3 3 101.31 1.85
6 0 2 151.16 3.43
5 1 3 75.35 1.59
6 1 2 101.14 2.88
3 2 4 51.47 1.52
6 3 1 117.35 3.28
5 2 3 25.80 0.71
6 2 2 46.39 3.51
4 0 4 29.18 2.29
5 4 2 48.62 1.65
4 1 4 150.49 2.90
7 1 0 75.81 2.40
5 5 0 107.21 3.40
4 4 3 76.26 2.00
3 3 4 110.68 2.81
0 0 5 107.83 3.27
7 0 1 111.00 4.37
1 0 5 60.54 2.98
6 4 0 104.49 2.31
7 1 1 72.20 1.54
5 5 1 102.10 2.18
5 3 3 66.19 1.27
4 2 4 75.54 1.48
1 1 5 73.43 1.77
6 3 2 137.29 3.04
6 4 1 118.72 3.02
6 0 3 59.58 1.47
2 0 5 96.73 2.88
7 2 1 103.41 2.85
6 1 3 47.37 1.25
2 1 5 93.95 2.53
7 0 2 62.11 5.89
5 0 4 28.68 2.46
4 3 4 20.28 1.74
7 3 0 71.42 2.42
7 1 2 61.54 1.74
5 5 2 87.04 2.47
6 2 3 72.92 1.89
5 1 4 47.45 1.24
2 2 5 69.74 2.12
5 4 3 30.68 2.69
3 0 5 94.88 4.93
7 3 1 66.09 2.55
6 4 2 64.90 2.43
3 1 5 29.30 1.55
7 2 2 32.88 1.27
5 2 4 155.43 3.47
6 5 1 55.87 3.68
6 3 3 12.79 0.73
3 2 5 76.86 2.97
8 0 0 354.15 6.46
4 4 4 107.74 2.21
8 0 1 98.16 3.02
7 3 2 52.33 1.40
5 3 4 140.36 2.54
4 0 5 181.37 3.08
8 1 1 88.84 2.08
7 4 1 88.84 2.08
7 0 3 51.17 1.37
4 1 5 32.81 1.10
8 2 0 77.26 2.35
7 1 3 69.12 1.44
5 5 3 97.75 2.04
6 0 4 180.71 3.19
3 3 5 171.68 2.98
6 5 2 102.41 2.79
6 1 4 85.57 2.39
8 2 1 37.34 3.10
6 4 3 25.71 2.22
4 2 5 34.00 2.98
7 2 3 40.87 3.86
6 6 0 333.42 6.92
8 0 2 98.08 1.96
6 2 4 19.30 0.45
0 0 6 211.60 6.41
8 1 2 58.39 1.36
7 4 2 58.39 1.36
5 4 4 182.54 3.17
1 0 6 37.25 0.83
7 5 0 54.02 2.42
6 6 1 64.31 2.93
1 1 6 183.01 4.90
8 3 1 89.57 2.52
5 0 5 68.22 2.56
4 3 5 48.24 1.81
7 5 1 74.39 2.85
8 2 2 51.76 1.97
7 3 3 27.82 1.13
5 1 5 37.03 1.33
2 0 6 141.54 4.58
6 3 4 49.55 3.67
2 1 6 35.50 3.32
6 5 3 63.74 5.49
5 2 5 8.90 0.96
8 4 0 37.19 5.16
6 6 2 32.59 4.45
2 2 6 45.52 4.46
8 3 2 86.63 3.06
7 0 4 154.89 4.31
3 0 6 46.98 1.43
9 1 0 143.91 2.64
8 4 1 97.67 1.74
7 5 2 89.75 1.49
8 0 3 125.68 2.01
7 1 4 94.80 1.51
5 5 4 134.06 2.14
4 4 5 102.00 1.64
3 1 6 108.72 1.92
9 0 1 94.28 2.83
8 1 3 32.73 1.27
7 4 3 32.73 1.27
9 1 1 31.57 2.79
6 4 4 72.73 4.10
5 3 5 20.20 1.34
7 2 4 78.25 4.70
3 2 6 11.23 0.94
8 2 3 64.44 4.42
6 0 5 65.12 4.76
9 2 1 31.34 3.38
7 6 1 31.35 3.38
6 1 5 20.41 3.21
8 4 2 38.76 6.04
4 0 6 36.70 5.24
9 0 2 107.29 6.78
4 1 6 26.85 1.83
9 3 0 117.32 4.10
9 1 2 70.66 2.21
6 6 3 97.12 3.04
7 3 4 50.65 1.78
6 2 5 27.92 1.07
3 3 6 19.95 0.89
8 5 1 34.61 3.81
8 3 3 12.29 1.83
5 4 5 4.74 0.96
9 3 1 31.03 4.36
7 5 3 26.28 3.12
4 2 6 97.67 4.50
9 2 2 40.58 2.04
7 6 2 40.58 2.04
6 5 4 33.58 2.62
6 3 5 62.26 6.93
8 0 4 30.01 8.25
8 5 2 31.42 2.94
8 1 4 65.45 3.43
7 4 4 65.45 3.43
5 0 6 12.96 0.97
4 3 6 9.17 0.69
7 7 0 55.02 5.36
9 3 2 23.84 2.51
8 4 3 20.78 2.50
5 1 6 50.20 4.44
0 0 7 47.68 5.66
9 4 1 22.85 2.32
9 0 3 32.23 2.91
7 0 5 78.67 5.74
1 0 7 58.88 3.47
10 0 0 107.47 4.08
8 6 0 75.99 2.88
7 7 1 72.77 2.74
9 1 3 42.38 1.70
8 2 4 39.36 1.69
7 1 5 39.31 1.72
5 5 5 55.60 2.43
1 1 7 13.75 1.11
5 2 6 21.11 4.65
10 0 1 62.75 5.21
8 6 1 44.37 3.68
6 4 5 44.77 3.60
2 0 7 68.41 5.21
10 1 1 14.46 1.22
9 2 3 26.55 2.07
7 6 3 26.55 2.07
7 2 5 60.54 3.67
2 1 7 61.90 3.46
10 2 0 62.12 3.97
6 6 4 30.55 2.47
4 4 6 55.60 5.37
9 4 2 19.69 3.01
8 3 4 23.82 4.04
9 5 0 92.93 5.33
10 2 1 54.51 3.08
7 7 2 41.55 2.39
7 5 4 10.09 0.93
5 3 6 8.95 0.68
2 2 7 42.41 4.86
8 5 3 33.10 4.54
3 0 7 83.26 5.31
9 5 1 60.00 2.63
10 0 2 70.10 3.01
8 6 2 49.56 2.13
9 3 3 33.74 1.57
7 3 5 16.28 1.05
6 0 6 16.62 1.06
3 1 7 7.26 0.74
10 1 2 44.94 5.38
6 1 6 5.03 1.21
10 3 1 29.95 8.22
6 5 5 20.29 4.38
3 2 7 64.49 5.07
10 2 2 48.29 4.01
8 4 4 14.81 1.40
6 2 6 7.44 1.06
9 0 4 15.40 5.88
5 4 6 22.11 5.32
9 5 2 48.46 3.83
9 1 4 73.68 3.96
8 0 5 44.17 2.68
4 0 7 97.21 4.37
8 7 1 42.52 2.20
9 4 3 33.94 1.85
8 1 5 54.70 2.34
7 4 5 54.70 2.34
4 1 7 53.00 2.82
10 4 0 53.94 2.76
7 7 3 63.99 3.90
3 3 7 76.03 5.04
10 3 2 48.71 3.35
9 2 4 37.32 2.43
7 6 4 37.32 2.43
6 3 6 10.52 1.05
10 4 1 21.83 2.03
10 0 3 47.31 3.95
8 6 3 33.46 2.80
8 2 5 48.18 4.11
4 2 7 34.05 2.67
9 6 1 60.75 4.07
10 1 3 20.37 1.83
8 7 2 11.69 3.92
8 5 4 41.18 7.41
7 0 6 7.06 1.95
11 1 0 15.75 2.10
10 2 3 30.86 3.03
9 3 4 37.73 2.89
6 6 5 63.38 3.74
7 1 6 60.14 2.88
5 5 6 85.05 4.08
11 0 1 21.31 1.52
8 3 5 57.69 3.75
5 0 7 48.80 3.79
4 3 7 34.51 2.68
11 1 1 31.32 2.24
10 4 2 19.76 1.46
9 5 3 14.70 1.19
7 5 5 30.40 2.04
6 4 6 70.43 3.74
5 1 7 27.35 1.83
9 6 2 73.43 3.91
7 2 6 8.52 0.98
11 2 1 33.43 5.44
10 5 1 33.43 5.44
10 3 3 9.58 1.91
5 2 7 13.37 2.55
8 8 0 64.98 12.86
0 0 8 98.36 12.53
11 0 2 43.60 5.32
9 4 4 10.54 1.65
11 3 0 83.95 2.89
9 7 0 83.94 2.89
1 0 8 71.15 2.36
8 8 1 74.23 2.47
11 1 2 39.16 1.22
7 7 4 109.61 3.15
8 4 5 112.81 3.04
7 3 6 39.96 1.24
4 4 7 7.40 0.28
1 1 8 20.45 0.80
8 7 3 25.92 1.19
9 0 5 69.56 4.80
11 3 1 36.56 2.22
9 7 1 36.56 2.22
10 0 4 85.22 4.07
8 6 4 60.25 2.88
9 1 5 13.10 0.85
5 3 7 13.14 0.90
2 0 8 35.08 1.76
11 2 2 28.48 1.40
10 5 2 28.48 1.40
10 1 4 88.21 4.04
6 5 6 14.57 1.23
2 1 8 72.32 3.62
10 4 3 30.30 2.11
6 0 7 6.38 0.80
9 6 3 0.00 0.00
9 2 5 0.44 0.13
7 6 5 0.44 0.13
6 1 7 38.47 3.58
10 6 0 122.97 6.02
8 8 2 78.48 3.77
10 2 4 27.52 1.99
8 0 6 37.13 2.61
2 2 8 58.49 6.09
8 1 6 12.69 2.83
7 4 6 12.69 2.83
3 0 8 17.66 4.62
10 6 1 11.93 3.12
11 3 2 12.24 3.22
9 7 2 12.24 3.22
9 5 4 4.40 1.44
6 2 7 35.82 5.06
3 1 8 32.84 3.26
11 4 1 34.16 3.40
11 0 3 38.78 4.09
8 5 5 37.49 4.08
5 4 7 12.32 1.38
11 1 3 47.87 3.32
9 3 5 80.88 3.52
8 2 6 92.75 3.81
10 3 4 3.72 0.28
3 2 8 24.23 7.94
11 2 3 0.00 0.00
10 5 3 0.00 0.00
6 3 7 64.60 6.98
12 0 0 63.41 7.74
10 6 2 17.00 2.37
6 6 6 30.72 3.54
4 0 8 27.74 3.12
11 4 2 28.62 2.88
8 7 4 71.23 5.06
8 3 6 13.64 1.63
11 5 0 82.16 4.15
4 1 8 44.69 2.25
12 0 1 68.15 3.43
8 8 3 15.42 1.02
7 5 6 55.99 3.87
3 3 8 45.58 3.44
12 1 1 33.13 2.50
9 8 1 33.13 2.50
9 4 5 8.54 1.01
7 0 7 69.97 5.13
12 2 0 56.86 3.81
11 5 1 41.31 2.77
11 3 3 29.03 2.20
9 7 3 29.03 2.20
10 4 4 19.55 1.78
7 7 5 34.14 3.42
7 1 7 37.27 2.90
5 5 7 52.70 4.09
4 2 8 4.92 0.71
9 6 4 7.94 1.81
12 2 1 26.80 6.86
10 0 5 44.49 7.19
8 6 5 31.46 5.09
6 4 7 37.70 6.21
10 7 1 8.33 1.90
10 1 5 5.28 1.58
7 2 7 36.47 8.81
12 0 2 0.00 0.00
8 4 6 0.92 0.40
12 1 2 28.55 7.28
9 8 2 28.54 7.28
11 0 4 0.01 0.00
9 0 6 0.00 0.00
5 0 8 23.26 3.95
4 3 8 16.45 2.80
11 5 2 20.49 3.21
10 6 3 27.23 3.86
11 1 4 29.18 3.85
10 2 5 43.66 5.99
9 1 6 7.77 1.58
5 1 8 23.40 3.54
12 3 1 24.16 3.66
11 4 3 4.62 0.84
12 2 2 43.91 8.25
9 5 5 6.56 2.30
7 3 7 2.80 0.57
10 7 2 34.86 3.29
11 2 4 66.56 4.31
10 5 4 66.56 4.31
9 2 6 2.36 0.29
7 6 6 2.36 0.29
5 2 8 81.46 4.95