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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001795
loop_
_publ_author_name
'Palmer D C'
'Dove M T'
'Ibberson R M'
'Powell B M'
_publ_section_title
;
 Structural behavior, crystal chemistry and phase transitions in substituted
 leucites: High-resolution neutron powder diffraction studies
 Sample: Natural, Expt. no. 3003, T = 298 K, KAlSi2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              16
_journal_page_last               29
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'K (Si2 Al) O6'
_chemical_name_mineral           Leucite
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.05476
_cell_length_b                   13.05476
_cell_length_c                   13.75182
_cell_volume                     2343.678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.36590 0.36370 0.11690 1.00000
Si1 0.05740 0.39690 0.16650 0.66667
Si2 0.16750 0.61160 0.12870 0.66667
Si3 0.39300 0.64200 0.08620 0.66667
Al1 0.05740 0.39690 0.16650 0.33333
Al2 0.16750 0.61160 0.12870 0.33333
Al3 0.39300 0.64200 0.08620 0.33333
O1 0.13240 0.31410 0.10990 1.00000
O2 0.09080 0.51120 0.13080 1.00000
O3 0.14610 0.68080 0.22780 1.00000
O4 0.13310 0.68510 0.03480 1.00000
O5 0.28890 0.57560 0.12040 1.00000
O6 0.48360 0.61720 0.16730 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.03774 0.02558 0.10107 -0.00633 0.00038 -0.00722
Si1 0.00735 0.00089 0.00900 -0.00063 0.00558 -0.00114
Si2 0.00304 0.01064 0.00102 -0.00190 -0.00278 0.00532
Si3 0.00203 0.00760 0.00874 -0.00228 -0.00177 -0.00962
Al1 0.00735 0.00089 0.00900 -0.00063 0.00558 -0.00114
Al2 0.00304 0.01064 0.00102 -0.00190 -0.00278 0.00532
Al3 0.00203 0.00760 0.00874 -0.00228 -0.00177 -0.00962
O1 0.03204 0.01608 0.04040 0.00747 0.00443 -0.00748
O2 0.02761 0.02279 0.02039 -0.00633 -0.00076 0.00088
O3 0.02343 0.01621 0.01177 -0.00177 0.00608 -0.00165
O4 0.01861 0.02862 0.01609 0.00291 -0.00051 0.00709
O5 0.00861 0.01444 0.02875 0.00038 0.00481 -0.00051
O6 0.01026 0.01697 0.01291 -0.00063 -0.00241 0.00342