I have a cif file that has Cl and H2O occupying the same site with the occupancy of 50 % for each, and the constraints should make Cl + H2O = 1 I have used the manual and I'm not able to get the sum of both occupancies equal to 1. I have attached the code below. The sample leaches out chloride over time. I have used GSAS and Profex which have given me roughly accurate results in terms of Site occupation which is consistent with the titration results. With TOPAS always my site occupation for chloride is close to 50% and also the summation of but occupancies are not equal to 1 even though I have made a constraint. Any help would be appreciated.
Thanks,
str
space_group "P12/m1"
al lpa1 90.01380be @ 113.69795
ga @ 89.95663a @ 9.623357
b @ 3.138742c @ 8.250178
volume 228.185site Mg1 x @ 0.79976 y 0 z @ 0.69331occ Mg 1 beq 4.91901083 min 0
site Mg2 x 0.5 y 0.5 z 0.5 occ Mg 1 beq 4.91901083 min 0
site Cl1 x @ 0.69923 y 0.5 z @ 0.09998occ Cl cl1 0.48121 min 0 max 1 beq @ 3.46264min 0
site O1 x @ 0.73044 y 0.5 z @ 0.50463occ O 1 beq 4.91901083 min 0
site O2 x @ 0.58447 y 0 z @ 0.70163occ O 1 beq 4.91901083 min 0
site O3 x @ 1.01805 y 0 z @ 0.68986occ O 1 beq 4.91901083 min 0
site O4 x @ 0.88654 y 0.5 z @ 0.88440occ O 1 beq 4.91901083 min 0
site O5 x @ 0.61519 y 0.5 z @ 0.17110occ O o5 0.39882 min 0 max = 1 - cl1; beq @ 0.00000_LIMIT_MIN_0 min 0
site H1 x @ 0.93845 y 0.5 z @ 0.40855occ H 1 beq 4.91901083 min 0
site H2 x @ 0.37150 y 0 z @ 0.87458occ H 1 beq 4.91901083 min 0
site H3 x @ 1.44152 y -0.1875 z @ 0.97674_LIMIT_MAX_1.09742627 occ H 0.5 beq 4.91901083 min 0
site H4 x @ 1.22415 y 0.1875 z @ 0.92020occ H 0.5 beq 4.91901083 min 0
site H5 x @ 0.69168 y 0.5 z @ 0.84871occ H 0.75 beq @ 0.00006LIMIT_MIN_0 min 0
site H6 x @ 0.89377y 0.5 z @ 0.91157 occ H 0.75 beq @ 0.00019_LIMIT_MIN_0 min 0
site H7 x @ 0.86900LIMIT_MAX_0.972915872 y 0.5 z @ 0.19653_LIMIT_MAX_0.317207959 occ H 0.5 beq @ 0.00002LIMIT_MIN_0 min 0
site H8 x @ 0.50005_LIMIT_MIN_0.292214292 y 0.5 z @ -0.00087LIMIT_MIN-0.242234341 occ H 0.5 beq @ 0.00002`LIMIT_MIN_0 min 0
scale @ 0.020467707`
r_bragg 1.49903637
'TCHZ_Peak_Type(pku, 0.064487057_LIMIT_MAX_0.164487057,pkv, -0.115885093,pkw, 0.0329015342,!pkz, 0.0000,pkx, 0.000100000222_LIMIT_MIN_0.0001, pky, 0.282294863)
Phase_Density_g_on_cm3( 1.89858133`)
macro Original_WP4(result) 'this goes in every non-spike str in the xdd'
{
local orig_wt_ = 100 Get(corrected_weight_percent) / (100 - whole_specimen_total_std_addition_); : result
existing_prm original_sample_amorphous_ -= orig_wt_;
}
LVol_FWHM_CS_G_L(1, 24.841894`, 0.89, 31.9973113`, @, 78.5542859`,@, 46.1388604`)
e0_from_Strain( 0.000419308143`, @, 0.177975451`_LIMIT_MIN_0.0001, @, 0.0264506643`_LIMIT_MIN_0.0001)
prm = cl1 + o5 ;: 0.88003435`