title Edingtonite test structure ETH compid ed :master no STARTX cell 9.5500 9.6650 6.5230 90 90 90 sgname p 2 2ab celcon Ba 2 celcon Al 4 celcon Si 6 celcon O 28 exper 1 1.54050 end ADDREF print limits 7 7 4 0.3724 hklgen hkl frel sigf rcod end SORTRF print aver 2 ord hkl end ADDATM SCALE 0.163 ATOM Ba .50000 0.0000 .63030 .01500 ATOM Si1 0.0000 0.0000 .01634 .00375 ATOM Si2 -.17632 .09229 .38527 .00620 ATOM Al .09075 .17217 .62648 .00609 ATOM O1 .17836 .32820 .63054 .00956 ATOM O2 -.05511 .19430 .46700 .01107 ATOM O3 .19755 .03857 .53698 .00657 ATOM O4 .03551 .13251 .87618 .01260 ATOM O5 -.13356 .03627 .15819 .01111 ATOM O11 .17392 .32427 .13703 .04735 ATOM O22 .38178 .11933 -.01377 .05029 :finish ----------------------------------------------- : :title Test using Edingtonite structure ETH :compid ed :master no ADDPAT type raw end :VUBDF file pat prec 1 1000000 npak 1 10000 :end pltpat :finish :VUBDF file ppp prec 1 1000000 npak 1 10000 :end :prevue ppp :VUBDF file pat :finish ----------------------------------------------- :title Test using Edingtonite structure from ETH :compid ed :master no :reset cmax 120 lmax 96 cpin 18 lpin 10 :FINISH :EXAMPP pat ho sc 0.7 cm 0.5 1.0 :block $2 5 5 ::graph lin :axis x 10 30 :axis y 0 6000 :block 2 $1 5 6 :titext This is graph number 2 :graph lin :axis x 30 34 :axslab x two theta angle :axslab y Intensity (counts per ~s~e~c) :axis y -1000 6000 :trace obs 1 0.0 0.1 1.0 no $2 1 :trace cal 2 0.0 0.0 1.0 no $2 1 :trace del 3 0.0 0.2 1.0 no $2 1 RIETVD cy 2 sk 2 rb rz rh nt sd .8 pd .5 lm ls li 10 :limits 18 26 :zero .01 :backgr 1 0 wavlen 1.54050 1.0 peakf 1 10 peaksh 0.00000+00 0.38720+00 0.00000+00 0.00000+00 0.12370+01 peaksh 0.28000+00 0.35400+00 0.34450+00 -.20210+00 0.10780+01 peaksh 0.56000+00 0.29780+00 0.64730+00 -.24490+00 0.10040+01 peaksh 0.84000+00 0.22990+00 0.92250+00 -.22210+00 0.38010+00 peaksh 0.11200+01 0.16810+00 0.10250+01 -.16450+00 -.64350+00 peaksh 0.14000+01 0.12200+00 0.86440+00 -.11460+00 0.18250+00 peaksh 0.16800+01 0.89660-01 0.90740+00 -.85910-01 0.25670+00 peaksh 0.19600+01 0.65530-01 0.96170+00 -.63880-01 -.12980+01 peaksh 0.22400+01 0.47710-01 0.62840+00 -.36440-01 -.50020-01 peaksh 0.25200+01 0.37330-01 0.60800+00 -.25040-01 0.60740+00 peaksh 0.28000+01 0.30230-01 0.77420+00 -.21650-01 0.90400+00 peaksh 0.30800+01 0.24160-01 0.10190+01 -.18860-01 0.43700+00 peaksh 0.33600+01 0.18910-01 0.11300+01 -.13890-01 -.10800+01 peaksh 0.36400+01 0.15010-01 0.83810+00 -.93310-02 -.16430+01 peaksh 0.39200+01 0.12380-01 0.38990+00 -.71590-02 -.10880+01 peaksh 0.42000+01 0.10360-01 0.85950-01 -.57440-02 -.47560+00 peaksh 0.44800+01 0.87510-02 -.46400-01 -.46400-02 0.21160+00 peaksh 0.47600+01 0.74460-02 0.83700-02 -.41410-02 0.48280+00 peaksh 0.50400+01 0.62880-02 0.14020+00 -.35130-02 0.44310+00 peaksh 0.53200+01 0.53030-02 0.26210+00 -.29440-02 0.20290+00 peaksh 0.56000+01 0.44790-02 0.31970+00 -.23620-02 0.32100-01 peaksh 0.58800+01 0.38170-02 0.32950+00 -.18580-02 -.64700-01 peaksh 0.61600+01 0.32950-02 0.31180+00 -.14850-02 -.12220+00 peaksh 0.64400+01 0.28780-02 0.27790+00 -.12290-02 -.14700+00 peaksh 0.67200+01 0.25330-02 0.23700+00 -.10250-02 -.15020+00 peaksh 0.70000+01 0.22460-02 0.19510+00 -.86080-03 -.14030+00 peaksh 0.72800+01 0.20050-02 0.15590+00 -.71680-03 -.11900+00 peaksh 0.75600+01 0.18030-02 0.12260+00 -.61600-03 -.99120-01 peaksh 0.78400+01 0.16310-02 0.94810-01 -.53300-03 -.80260-01 peaksh 0.81200+01 0.14810-02 0.72320-01 -.46490-03 -.63110-01 peaksh 0.84000+01 0.13510-02 0.54630-01 -.40250-03 -.47560-01 peaksh 0.86800+01 0.12380-02 0.41270-01 -.35300-03 -.35870-01 peaksh 0.89600+01 0.11390-02 0.31190-01 -.31350-03 -.27270-01 peaksh 0.92400+01 0.10510-02 0.23540-01 -.27960-03 -.20690-01 peaksh 0.95200+01 0.97310-03 0.17730-01 -.24920-03 -.15420-01 peaksh 0.98000+01 0.90330-03 0.13400-01 -.22180-03 -.11310-01 peaksh 0.10080+02 0.84110-03 0.10220-01 -.20080-03 -.86050-02 peaksh 0.10360+02 0.78490-03 0.78000-02 -.18170-03 -.65160-02 peaksh 0.10640+02 0.73400-03 0.59700-02 -.16450-03 -.49350-02 peaksh 0.10920+02 0.68800-03 0.45850-02 -.14810-03 -.36470-02 peaksh 0.11200+02 0.64640-03 0.35590-02 -.13540-03 -.28060-02 peaksh 0.11480+02 0.60850-03 0.27710-02 -.12400-03 -.21680-02 peaksh 0.11760+02 0.57380-03 0.21630-02 -.11390-03 -.16730-02 peaksh 0.12040+02 0.54190-03 0.16930-02 -.10410-03 -.12740-02 peaksh 0.12320+02 0.51270-03 0.13350-02 -.95700-04 -.98640-03 peaksh 0.12600+02 0.48590-03 0.10580-02 -.88600-04 -.77790-03 peaksh 0.12880+02 0.46110-03 0.83980-03 -.82140-04 -.61290-03 peaksh 0.13160+02 0.43810-03 0.66790-03 -.76100-04 -.47860-03 peaksh 0.13440+02 0.41680-03 0.53360-03 -.70050-04 -.36890-03 peaksh 0.13720+02 0.39710-03 0.42980-03 -.68060-04 -.30500-03 peaksh 0.14000+02 0.37880-03 0.34700-03 0.00000+00 0.00000+00 noref z2 b2 b3 b4 b5 phase ed 0.00063 peak 1 :peak g 3 hwidth .007 .005 .03 :constr y(Si2)=x(Al) :constr U(Si2)=U(Si1) :noref cell c :noref uov noref prof V W x y mix noref si noref o noref al noref ba :finish EXAMPP pot ho sc 0.7 cm 0.5 1.0 block $2 5 5 :graph lin axis x 10 30 axis y 0 6000 block 2 $1 5 6 titext This is graph number 2 graph lin axis x 30 34 axslab x two theta angle axslab y Intensity (counts per ~s~e~c) axis y -1000 6000 trace obs 1 0.0 0.1 1.0 no $2 1 trace cal 2 0.0 0.0 1.0 no $2 1 trace del 3 0.0 0.2 1.0 no $2 1 PREVUE ppp PLOTX postl pre finish