'--------------------------------------------------------------
'Input File for simple Rietveld Refinement
'Use save/set current button then run with F6 in topas
'Replace $ and # symbols with text/numbers as needed
'--------------------------------------------------------------

r_wp  15.581 r_exp  10.868 r_p  10.891 r_wp_dash  19.169 r_p_dash  14.814 r_exp_dash  13.371 weighted_Durbin_Watson  1.091 gof  1.434

'--------------------------------------------------------------
'General information about refinement here
'Remove comments as required
'--------------------------------------------------------------

iters 100000
chi2_convergence_criteria 0.001
continue_after_convergence
'do_errors

'--------------------------------------------------------------
'Information on datafile etc here
'--------------------------------------------------------------
xdd d5_05005.RAW
	x_calculation_step = Yobs_dx_at(Xo);
	bkg @  26.8647634` -20.5222236`  6.45833736` -1.331666`  0.344290012`  0.97762562`
	LP_Factor(!th2_monochromator, 26.6)
	CuKa2(0.001)
	Zero_Error(zero, 0.06584`)

'--------------------------------------------------------------
'Information on structure
'Type in phase/space group/cell etc
'Comment in/out sections as needed
'--------------------------------------------------------------

	str
		scale @  0.0072552214`
		r_bragg  3.38729107
		TCHZ_Peak_Type(pku,-0.00419`,pkv,  0.01205`,pkw, -0.00540`,!pkx, 0.0000,pky, 0.16378`,!pkz, 0.0000)
		Simple_Axial_Model(axial, 11.65328`)
		Phase_Density_g_on_cm3( 4.64017)
		'append_bond_lengths
			'consider_lattice_parameters
		'Out_FCF(D:\topas_workshop\d5_05005_riet_01.inp.cif)
		space_group P42nm
		phase_name tio2
		Tetragonal(   4.59468,    2.95884)
		site Ti x @ 0 y @ 0 z @ 0 occ Ti 1 beq @ 1 rand_xyz 5
		site O  x @ 0 y @ 0 z @ 0 occ O 1  beq @ 1 rand_xyz 5 		
		occ_merge Ti*  occ_merge_radius .6
      occ_merge O*   occ_merge_radius .6
		view_structure