'-------------------------------------------------------------- 
'File to refine tio2_excel.xy to match the excel refinement 
'-------------------------------------------------------------- 
 
r_wp  15.6445289 r_exp  10.0972815 r_p  12.2298691 r_wp_dash  18.705691 r_p_dash  16.1189836 r_exp_dash  12.0730147 weighted_Durbin_Watson  1.1750332 gof  1.54938029
iters 100000 
chi2_convergence_criteria 0.001 
do_errors
 
'-------------------------------------------------------------- 
'Information on datafile etc here 
'-------------------------------------------------------------- 
xdd tio2_excel.xy 
	start_X 10 
	finish_X 60 
	x_calculation_step = Yobs_dx_at(Xo); 
	bkg @  25.8343556`_0.172015759
	LP_Factor(!th2_monochromator, 26.6) 
	CuKa1(0.001) 
	Zero_Error(zero, 0.0624802949`_0.000591431604) 
 
'-------------------------------------------------------------- 
'Information on structure here 
'refine O1 x coordinate by giving it a name, equate the y coordinate 
'-------------------------------------------------------------- 
	str 
		r_bragg  2.16242964
		a lpa  4.594331`_0.000069
		b lpa  4.594331`_0.000069
		c lpc  2.958613`_0.000052
		al 90. 
		be 90. 
		ga 90. 
		space_group "P42/mnm" 
		site Ti1 x      0.00000  y       0.00000  z 0.00000  occ Ti  1.00000  beq    !bval  0
		site O1  x xo1  0.30571`_0.00045 y =xo1;:0.30571`_0.00045 z 0.00000  occ O   1.00000  beq    !bval  0
		scale  @  0.007632228`_2.952e-05
		lor_fwhm @  0.0570652808`_0.000466429523 min 1e-9 max 1
		'TCHZ_Peak_Type(pku,-0.0130513438_0.00677775785,pkv,  0.0237543378_0.00520884487,pkw, -0.00937811447_0.00092472397,!pkz, 0.0000,pky, 0.151047773_0.0045340703,pkx, 0.0034042874_0.00144147008)

C_matrix_normalized
{
                             1   2   3   4   5   6   7
bkg43019304            1:  100  -3 -11  -3  -2  -1 -14
zero                   2:   -3 100   1  88  59   0  24
scale37177312_         3:  -11   1 100   1   1  -5  11
lpa                    4:   -3  88   1 100  34  -1  22
lpc                    5:   -2  59   1  34 100   1  22
xo1                    6:   -1   0  -5  -1   1 100  -0
lor_fwhm43036016_      7:  -14  24  11  22  22  -0 100
}