IGOR
WAVES/O twoth, yobs, ycal, delta
BEGIN
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  1.29540E+2  9.80000E+1  9.50256E+1 -4.14813E+3
  1.29560E+2  1.00000E+2  1.01249E+2 -4.15236E+3
  1.29580E+2  1.05000E+2  1.09788E+2 -4.15590E+3
  1.29600E+2  1.02000E+2  1.21410E+2 -4.17052E+3
  1.29620E+2  1.35000E+2  1.36453E+2 -4.15256E+3
  1.29640E+2  1.44000E+2  1.55699E+2 -4.16281E+3
  1.29660E+2  1.65000E+2  1.76904E+2 -4.16301E+3
  1.29680E+2  2.02000E+2  1.94482E+2 -4.14359E+3
  1.29700E+2  2.12000E+2  2.00451E+2 -4.13956E+3
  1.29720E+2  2.21000E+2  1.91537E+2 -4.12164E+3
  1.29740E+2  1.96000E+2  1.73351E+2 -4.12846E+3
  1.29760E+2  1.88000E+2  1.52848E+2 -4.11596E+3
  1.29780E+2  1.57000E+2  1.34952E+2 -4.12906E+3
  1.29800E+2  1.40000E+2  1.20994E+2 -4.13210E+3
  1.29820E+2  1.14000E+2  1.10686E+2 -4.14779E+3
  1.29840E+2  1.10000E+2  1.03323E+2 -4.14443E+3
  1.29860E+2  9.50000E+1  9.81505E+1 -4.15426E+3
  1.29880E+2  9.00000E+1  9.45620E+1 -4.15567E+3
  1.29900E+2  9.60000E+1  9.21094E+1 -4.14722E+3
  1.29920E+2  9.00000E+1  9.04731E+1 -4.15158E+3
  1.29940E+2  8.20000E+1  8.94506E+1 -4.15856E+3
  1.29960E+2  8.20000E+1  8.89172E+1 -4.15802E+3
  1.29980E+2  8.40000E+1  8.87992E+1 -4.15591E+3
  1.30000E+2  8.40000E+1  8.90611E+1 -4.15617E+3
END
WAVES/O xphase_1, yphase_1, d_1
BEGIN
  2.18804E+1 -7.41269E+2  4.05872E+0
  2.19354E+1 -7.41269E+2  4.05872E+0
  2.29341E+1 -7.41269E+2  3.87456E+0
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  2.81259E+1 -7.41269E+2  3.17003E+0
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  2.90806E+1 -7.41269E+2  3.06810E+0
  2.90806E+1 -7.41269E+2  3.06810E+0
  2.91545E+1 -7.41269E+2  3.06810E+0
  2.91545E+1 -7.41269E+2  3.06810E+0
  3.19059E+1 -7.41269E+2  2.80257E+0
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  3.19873E+1 -7.41269E+2  2.80257E+0
  3.19873E+1 -7.41269E+2  2.80257E+0
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  1.23054E+2 -7.41269E+2  8.78450E-1
  1.23054E+2 -7.41269E+2  8.78450E-1
  1.23195E+2 -7.41269E+2  8.77864E-1
  1.23195E+2 -7.41269E+2  8.77864E-1
  1.23300E+2 -7.41269E+2  8.75256E-1
  1.23565E+2 -7.41269E+2  8.74166E-1
  1.23830E+2 -7.41269E+2  8.75256E-1
  1.23974E+2 -7.41269E+2  8.72504E-1
  1.24098E+2 -7.41269E+2  8.74166E-1
  1.24191E+2 -7.41269E+2  8.71626E-1
  1.24191E+2 -7.41269E+2  8.71626E-1
  1.24511E+2 -7.41269E+2  8.72504E-1
  1.24544E+2 -7.41269E+2  8.70212E-1
  1.24544E+2 -7.41269E+2  8.70212E-1
  1.24619E+2 -7.41269E+2  8.69910E-1
  1.24619E+2 -7.41269E+2  8.69910E-1
  1.24731E+2 -7.41269E+2  8.71626E-1
  1.24731E+2 -7.41269E+2  8.71626E-1
  1.25088E+2 -7.41269E+2  8.70212E-1
  1.25088E+2 -7.41269E+2  8.70212E-1
  1.25159E+2 -7.41269E+2  8.67773E-1
  1.25164E+2 -7.41269E+2  8.69910E-1
  1.25164E+2 -7.41269E+2  8.69910E-1
  1.25711E+2 -7.41269E+2  8.67773E-1
  1.26432E+2 -7.41269E+2  8.62857E-1
  1.26432E+2 -7.41269E+2  8.62857E-1
  1.26959E+2 -7.41269E+2  8.60867E-1
  1.26998E+2 -7.41269E+2  8.62857E-1
  1.26998E+2 -7.41269E+2  8.62857E-1
  1.27089E+2 -7.41269E+2  8.60381E-1
  1.27089E+2 -7.41269E+2  8.60381E-1
  1.27167E+2 -7.41269E+2  8.60089E-1
  1.27167E+2 -7.41269E+2  8.60089E-1
  1.27367E+2 -7.41269E+2  8.59345E-1
  1.27367E+2 -7.41269E+2  8.59345E-1
  1.27532E+2 -7.41269E+2  8.60867E-1
  1.27664E+2 -7.41269E+2  8.60381E-1
  1.27664E+2 -7.41269E+2  8.60381E-1
  1.27743E+2 -7.41269E+2  8.60089E-1
  1.27743E+2 -7.41269E+2  8.60089E-1
  1.27795E+2 -7.41269E+2  8.57766E-1
  1.27795E+2 -7.41269E+2  8.57766E-1
  1.27945E+2 -7.41269E+2  8.59345E-1
  1.27945E+2 -7.41269E+2  8.59345E-1
  1.28261E+2 -7.41269E+2  8.56066E-1
  1.28379E+2 -7.41269E+2  8.57766E-1
  1.28379E+2 -7.41269E+2  8.57766E-1
  1.28852E+2 -7.41269E+2  8.56066E-1
  1.29704E+2 -7.41269E+2  8.50938E-1
  1.29704E+2 -7.41269E+2  8.50938E-1
  1.29704E+2 -7.41269E+2  8.50938E-1
  1.29704E+2 -7.41269E+2  8.50938E-1
  1.30314E+2 -7.41269E+2  8.50938E-1
  1.30314E+2 -7.41269E+2  8.50938E-1
  1.30314E+2 -7.41269E+2  8.50938E-1
  1.30314E+2 -7.41269E+2  8.50938E-1
  1.30383E+2 -7.41269E+2  8.48595E-1
  1.30383E+2 -7.41269E+2  8.48595E-1
  1.30693E+2 -7.41269E+2  8.47538E-1
  1.30693E+2 -7.41269E+2  8.47538E-1
  1.30940E+2 -7.41269E+2  8.46701E-1
  1.31002E+2 -7.41269E+2  8.48595E-1
  1.31002E+2 -7.41269E+2  8.48595E-1
  1.31317E+2 -7.41269E+2  8.47538E-1
  1.31317E+2 -7.41269E+2  8.47538E-1
  1.31568E+2 -7.41269E+2  8.46701E-1
  1.31594E+2 -7.41269E+2  8.44516E-1
  1.31594E+2 -7.41269E+2  8.44516E-1
  1.31594E+2 -7.41269E+2  8.44516E-1
  1.31594E+2 -7.41269E+2  8.44516E-1
  1.32231E+2 -7.41269E+2  8.44516E-1
  1.32231E+2 -7.41269E+2  8.44516E-1
  1.32231E+2 -7.41269E+2  8.44516E-1
  1.32231E+2 -7.41269E+2  8.44516E-1
END
WAVES/B/O h_1, k_1, l_1
BEGIN
  2   0   0
  2   0   0
  1   1   1
  1   1   1
  2   0   1
  2   0   1
  0   0   2
  0   0   2
  1   0   2
  1   0   2
  1   2   0
  2   1   0
  1   2   0
  2   1   0
  1   2   1
  2   1   1
  2   1   1
  1   2   1
  1   1   2
  1   1   2
  3   0   0
  3   0   0
  2   0   2
  2   0   2
  3   0   1
  3   0   1
  2   2   0
  2   2   0
  2   1   2
  1   2   2
  2   1   2
  1   2   2
  3   1   0
  1   3   0
  3   1   0
  1   3   0
  2   2   1
  2   2   1
  1   0   3
  1   0   3
  1   3   1
  3   1   1
  1   3   1
  3   1   1
  3   0   2
  3   0   2
  1   1   3
  1   1   3
  4   0   0
  4   0   0
  2   0   3
  2   0   3
  4   0   1
  4   0   1
  2   2   2
  2   2   2
  1   3   2
  3   1   2
  3   1   2
  1   3   2
  3   2   0
  2   3   0
  2   3   0
  3   2   0
  1   2   3
  2   1   3
  2   1   3
  1   2   3
  2   3   1
  3   2   1
  3   2   1
  2   3   1
  1   4   0
  4   1   0
  4   1   0
  1   4   0
  3   0   3
  4   0   2
  3   0   3
  4   0   2
  0   0   4
  0   0   4
  1   4   1
  4   1   1
  4   1   1
  1   4   1
  1   0   4
  1   0   4
  2   2   3
  2   3   2
  3   2   2
  2   2   3
  2   3   2
  3   2   2
  5   0   0
  5   0   0
  1   1   4
  1   1   4
  3   1   3
  1   3   3
  1   3   3
  3   1   3
  2   0   4
  2   0   4
  5   0   1
  5   0   1
  4   1   2
  1   4   2
  4   1   2
  1   4   2
  3   3   0
  3   3   0
  2   4   0
  4   2   0
  4   2   0
  2   4   0
  3   3   1
  4   0   3
  3   3   1
  4   0   3
  1   2   4
  2   1   4
  1   2   4
  2   1   4
  4   2   1
  2   4   1
  2   4   1
  4   2   1
  5   0   2
  5   0   2
  5   1   0
  1   5   0
  1   5   0
  5   1   0
  3   0   4
  3   0   4
  2   3   3
  3   2   3
  3   2   3
  2   3   3
  1   5   1
  5   1   1
  5   1   1
  1   5   1
  3   3   2
  3   3   2
  4   1   3
  1   4   3
  2   4   2
  4   2   2
  1   4   3
  4   1   3
  2   4   2
  4   2   2
  2   2   4
  2   2   4
  3   1   4
  1   3   4
  3   1   4
  1   3   4
  1   0   5
  1   0   5
  6   0   0
  6   0   0
  5   1   2
  1   5   2
  5   1   2
  1   5   2
  4   3   0
  3   4   0
  3   4   0
  4   3   0
  6   0   1
  5   0   3
  6   0   1
  5   0   3
  1   1   5
  1   1   5
  4   0   4
  4   3   1
  3   4   1
  4   0   4
  4   3   1
  3   4   1
  2   0   5
  2   0   5
  5   2   0
  2   5   0
  2   5   0
  5   2   0
  3   3   3
  3   3   3
  2   5   1
  5   2   1
  4   2   3
  2   4   3
  2   5   1
  5   2   1
  2   4   3
  4   2   3
  3   2   4
  2   3   4
  3   2   4
  2   3   4
  6   0   2
  1   2   5
  2   1   5
  6   0   2
  1   2   5
  2   1   5
  4   3   2
  3   4   2
  4   3   2
  3   4   2
  1   6   0
  6   1   0
  1   6   0
  6   1   0
  1   4   4
  4   1   4
  1   4   4
  4   1   4
  1   5   3
  5   1   3
  1   5   3
  5   1   3
  3   0   5
  3   0   5
  6   1   1
  1   6   1
  2   5   2
  5   2   2
  1   6   1
  6   1   1
  2   5   2
  5   2   2
  2   2   5
  2   2   5
  5   0   4
  5   0   4
  1   3   5
  3   1   5
  1   3   5
  3   1   5
  4   4   0
  4   4   0
  6   0   3
  1   6   2
  6   1   2
  6   0   3
  1   6   2
  6   1   2
  7   0   0
  3   5   0
  5   3   0
  3   3   4
  7   0   0
  5   3   0
  3   5   0
  4   4   1
  3   3   4
  3   4   3
  4   3   3
  4   4   1
  4   3   3
  3   4   3
  0   0   6
  4   2   4
  2   4   4
  0   0   6
  7   0   1
  3   5   1
  5   3   1
  2   4   4
  4   2   4
  7   0   1
  3   5   1
  5   3   1
  4   0   5
  4   0   5
  1   0   6
  1   0   6
  2   5   3
  5   2   3
  2   5   3
  5   2   3
  2   6   0
  6   2   0
  2   6   0
  6   2   0
  1   1   6
  5   1   4
  1   5   4
  1   1   6
  2   6   1
  6   2   1
  5   1   4
  1   5   4
  4   4   2
  2   6   1
  6   2   1
  2   3   5
  3   2   5
  4   4   2
  2   3   5
  3   2   5
  2   0   6
  2   0   6
  7   0   2
  5   3   2
  3   5   2
  7   0   2
  3   5   2
  5   3   2
  1   6   3
  6   1   3
  1   4   5
  4   1   5
  1   6   3
  6   1   3
  4   1   5
  1   4   5
  1   7   0
  7   1   0
  1   2   6
  2   1   6
  1   7   0
  7   1   0
  1   2   6
  2   1   6
  6   2   2
  2   6   2
  6   2   2
  2   6   2
  6   0   4
  1   7   1
  7   1   1
  6   0   4
  7   1   1
  1   7   1
  3   0   6
  3   4   4
  4   3   4
  3   0   6
  3   4   4
  4   3   4
  5   0   5
  5   0   5
  4   4   3
  4   4   3
  4   5   0
  5   4   0
  2   5   4
  5   2   4
  4   5   0
  5   4   0
  3   5   3
  5   3   3
  7   0   3
  2   5   4
  5   2   4
  3   3   5
  3   5   3
  5   3   3
  7   0   3
  2   2   6
  3   3   5
  2   2   6
  4   5   1
  5   4   1
  1   7   2
  7   1   2
  4   5   1
  5   4   1
  4   2   5
  2   4   5
  1   7   2
  7   1   2
  3   6   0
  6   3   0
  1   3   6
  3   1   6
  2   4   5
  4   2   5
  3   6   0
  6   3   0
  1   3   6
  3   1   6
  8   0   0
  8   0   0
  6   3   1
  3   6   1
  2   6   3
  6   2   3
  3   6   1
  6   3   1
  6   2   3
  2   6   3
  1   6   4
  6   1   4
  8   0   1
  1   6   4
  6   1   4
  8   0   1
  1   5   5
  5   1   5
  4   0   6
  1   5   5
  5   1   5
  4   0   6
  4   5   2
  5   4   2
  5   4   2
  4   5   2
  2   7   0
  7   2   0
  2   7   0
  7   2   0
  2   7   1
  7   2   1
  3   6   2
  6   3   2
  2   7   1
  7   2   1
  3   6   2
  6   3   2
  2   3   6
  3   2   6
  1   0   7
  2   3   6
  3   2   6
  1   0   7
  1   7   3
  7   1   3
  8   0   2
  1   7   3
  7   1   3
  8   0   2
  4   4   4
  4   4   4
  6   0   5
  1   4   6
  4   1   6
  1   1   7
  6   0   5
  3   5   4
  5   3   4
  7   0   4
  1   4   6
  4   1   6
  1   1   7
  5   3   4
  3   5   4
  7   0   4
  3   4   5
  4   3   5
  2   0   7
  4   3   5
  3   4   5
  2   0   7
  2   7   2
  7   2   2
  2   7   2
  7   2   2
  8   1   0
  1   8   0
  8   1   0
  1   8   0
  4   5   3
  5   4   3
  2   5   5
  5   2   5
  4   5   3
  5   4   3
  5   2   5
  2   5   5
  6   2   4
  2   6   4
  1   8   1
  8   1   1
  2   6   4
  6   2   4
  8   1   1
  1   8   1
  5   5   0
  5   0   6
  1   2   7
  2   1   7
  5   5   0
  5   0   6
  1   2   7
  2   1   7
  3   6   3
  6   3   3
  3   6   3
  6   3   3
  4   6   0
  6   4   0
  6   4   0
  4   6   0
  5   5   1
  8   0   3
  5   5   1
  8   0   3
  3   3   6
  3   0   7
  4   6   1
  6   4   1
  3   3   6
  3   0   7
  1   6   5
  6   1   5
  4   6   1
  6   4   1
  2   4   6
  4   2   6
  1   6   5
  6   1   5
  2   4   6
  4   2   6
  1   8   2
  8   1   2
  1   8   2
  8   1   2
  3   7   0
  7   3   0
  1   7   4
  7   1   4
  3   7   0
  7   3   0
  2   7   3
  7   2   3
  1   7   4
  7   1   4
  2   7   3
  7   2   3
  2   2   7
  3   7   1
  7   3   1
  2   2   7
  5   5   2
  7   3   1
  3   7   1
  5   5   2
  9   0   0
  1   5   6
  5   1   6
  1   3   7
  3   1   7
  9   0   0
  1   5   6
  5   1   6
  3   1   7
  1   3   7
  4   6   2
  6   4   2
  6   4   2
  4   6   2
  9   0   1
  4   4   5
  9   0   1
  4   4   5
  4   5   4
  5   4   4
  4   5   4
  5   4   4
  3   5   5
  5   3   5
  7   0   5
  2   8   0
  8   2   0
  4   0   7
  3   5   5
  5   3   5
  7   0   5
  8   2   0
  2   8   0
  4   0   7
  7   3   2
  3   7   2
  3   7   2
  7   3   2
  3   6   4
  6   3   4
  2   8   1
  8   2   1
  1   8   3
  8   1   3
  3   6   4
  6   3   4
  2   8   1
  8   2   1
  1   8   3
  8   1   3
  6   0   6
  8   0   4
  6   0   6
  9   0   2
  8   0   4
  2   6   5
  6   2   5
  9   0   2
  3   4   6
  4   3   6
  2   3   7
  3   2   7
  2   6   5
  6   2   5
  3   4   6
  4   3   6
  5   5   3
  3   2   7
  2   3   7
  5   5   3
  4   6   3
  6   4   3
  0   0   8
  4   6   3
  6   4   3
  2   5   6
  5   2   6
  1   4   7
  4   1   7
  2   7   4
  7   2   4
  0   0   8
  2   5   6
  5   2   6
  1   4   7
  4   1   7
  2   8   2
  8   2   2
  2   7   4
  7   2   4
  1   0   8
  2   8   2
  8   2   2
  1   0   8
  6   5   0
  5   6   0
  1   9   0
  9   1   0
  6   5   0
  1   9   0
  5   6   0
  9   1   0
  3   7   3
  7   3   3
  1   7   5
  7   1   5
  1   1   8
  3   7   3
  7   3   3
  1   7   5
  7   1   5
  1   1   8
  5   6   1
  6   5   1
  1   9   1
  9   1   1
  5   6   1
  6   5   1
  1   9   1
  9   1   1
END
X Display ycal,yobs,delta vs twoth
X AppendToGraph yphase_1 vs xphase_1
X ModifyGraph lsize(ycal)=0.7,rgb(ycal)=(0,65535,65535)
X ModifyGraph mode(yobs)=3,msize(yobs)=2,mrkThick(yobs)=0.4,rgb(yobs)=(65535,0,0)
X ModifyGraph lsize(delta)=0.7,rgb(delta)=(1,16019,65535)
X ModifyGraph mode(yphase_1)=3,marker(yphase_1)=10,msize(yphase_1)=3,mrkThick(yphase_1)=0.6,rgb(yphase_1)=(3,52428,1)
X ModifyGraph tick=2,mirror=1,btLen=5,fSize=14,font="Times",standoff=0,width=624,height=283
X ModifyGraph highTrip(left)=99999,notation(left)=1,nticks(left)=7,tickEnab(left)={-0.1,INF}
X ModifyGraph stLen(bottom)=5,nticks(bottom)=7,minor(bottom)=1,manTick(bottom)={0,20,0,0},manMinor(bottom)={1,0}
X Label left "\\F'Times'\\Z16Intensity"
X Label bottom "\\F'Times'\\Z162\\F'Symbol'\\f02q\\f00\\F'Times'\\Z18 \\Z14/ \\F'Symbol'°"