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[sdpd] Is anyone familiar with the line constraint in Fullprof?

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      <p>Hi,<br>
I'm daxu, and I know that there are some informations on the line constraint in Fullprof News (<a href="http://www.ill.eu/sites/fullprof/php/Fullprof_News_2002.htm";>http://www.ill.eu/sites/fullprof/php/Fullprof_News_2002.htm</a>). You can implement the constraint when NLI&gt;0. Although there is an example about how to modify these parameters on restraint, I'm confused on this still. How shall I edit my pcr file for the crystal structure of microcline KAlSi3O8 if I want to refine occ of Al and Si? In the structure, the Al/Si ratio is 3, and Al and Si both occupy in different four sites. The sum of Al and si occupation is 1 in each site. The content of CIF 35335 is following:<br>
<br>
data_35335-ICSD<br>
#?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of <br>
#Commerce on behalf of the United States.  All rights reserved.<br>
_database_code_ICSD                35335<br>
_audit_creation_date               1980/01/01<br>
_audit_update_record               1998/06/29<br>
_chemical_name_systematic          'Potassium Tecto-alumotrisilicate'<br>
_chemical_formula_structural       'K (Al Si3 O8)'<br>
_chemical_formula_sum              'Al1 K1 O8 Si3'<br>
_chemical_name_mineral             Microcline<br>
_publ_section_title<br>
;<br>
The crystal structure of maximum microcline<br>
;<br>
loop_<br>
_citation_id<br>
_citation_journal_abbrev<br>
_citation_year<br>
_citation_journal_volume<br>
_citation_journal_issue<br>
_citation_page_first<br>
_citation_page_last<br>
_citation_journal_id_ASTM<br>
primary 'Thesis, Univ. Wisconsin' 1961 1961- 1 61 20UWI4<br>
2 'Norsk Geologisk Tidsskrift' 1962 42 2 25 36 NOGTAO<br>
_publ_author_name                  'Brown, B.E.'<br>
_cell_length_a                     8.573(4)<br>
_cell_length_b                     12.983(7)<br>
_cell_length_c                     7.220(3)<br>
_cell_angle_alpha                  90.65(8)<br>
_cell_angle_beta                   115.83(8)<br>
_cell_angle_gamma                  87.70(8)<br>
_cell_volume                       722.72<br>
_cell_formula_units_Z              4<br>
_symmetry_space_group_name_H-M     'C 1-'<br>
_symmetry_Int_Tables_number        2<br>
_refine_ls_R_factor_all            .104<br>
loop_<br>
_symmetry_equiv_pos_site_id<br>
_symmetry_equiv_pos_as_xyz<br>
  1	'-x, -y, -z'<br>
  2	'x, y, z'<br>
  3	'-x+.5, -y+.5, -z'<br>
  4	'x+.5, y+.5, z'<br>
loop_<br>
_atom_type_symbol<br>
_atom_type_oxidation_number<br>
Al3+  	3<br>
K1+   	1<br>
O2-   	-2<br>
Si4+  	4<br>
loop_<br>
_atom_site_label<br>
_atom_site_type_symbol<br>
_atom_site_symmetry_multiplicity<br>
_atom_site_Wyckoff_symbol<br>
_atom_site_fract_x<br>
_atom_site_fract_y<br>
_atom_site_fract_z<br>
_atom_site_occupancy<br>
_atom_site_attached_hydrogens<br>
_atom_site_B_iso_or_equiv<br>
K1 K1+ 4 i 0.7173 0.0072 0.8635 1. 0 0 <br>
Si1 Si4+ 4 i 0.0104 0.1875 0.2169 0.05 0 0.693 <br>
Si2 Si4+ 4 i 0.9903 0.1802 0.7673 0.97 0 0.351 <br>
Si3 Si4+ 4 i 0.711 0.1202 0.3309 0.99 0 0.341 <br>
Si4 Si4+ 4 i 0.2941 0.1144 0.6493 0.99 0 0.313 <br>
Al1 Al3+ 4 i 0.0104 0.1875 0.2169 0.95 0 0.693 <br>
Al2 Al3+ 4 i 0.9903 0.1802 0.7673 0.03 0 0.351 <br>
Al3 Al3+ 4 i 0.711 0.1202 0.3309 0.01 0 0.341 <br>
Al4 Al3+ 4 i 0.2941 0.1144 0.6493 0.01 0 0.313 <br>
O1 O2- 4 i 0.0007 0.1448 0.9831 1. 0 0.759 <br>
O2 O2- 4 i 0.6366 0.0058 0.2853 1. 0 0.667 <br>
O3 O2- 4 i 0.8202 0.1476 0.2205 1. 0 1.03 <br>
O4 O2- 4 i 0.1684 0.143 0.7584 1. 0 1.02 <br>
O5 O2- 4 i 0.0352 0.3203 0.2514 1. 0 0.77 <br>
O6 O2- 4 i 0.9634 0.3047 0.7311 1. 0 0.736 <br>
O7 O2- 4 i 0.1911 0.1229 0.4053 1. 0 0.973 <br>
O8 O2- 4 i 0.8247 0.1258 0.5873 1. 0 0.933 <br>
<br>
#End of data_35335-ICSD<br>
<br>
Cheers, daxu<br>
<br>
</p>

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