#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001798
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: Expt. no. 3757, T = 298 K, KFeSi2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              16
_journal_page_last               29
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'K0.9 O6 Si2'
_chemical_name_mineral           Leucite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.20357
_cell_length_b                   13.20357
_cell_length_c                   13.95446
_cell_volume                     2432.740
_database_code_amcsd             0001854
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.046
_cod_original_cell_volume        2432.741
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'K.9 Si2 O6'
_cod_database_code               9001798
loop_
_space_group_symop_operation_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_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 0.10727 0.02597 0.13526 0.00088 -0.05497 -0.04116
Si1 0.00456 0.02014 0.03964 0.00000 -0.00557 -0.01140
Si2 0.01760 0.03508 0.00342 -0.00735 -0.00887 0.00127
Si3 0.02381 0.02521 0.00772 -0.00697 0.00177 -0.00570
O1 0.08941 0.04167 0.10651 -0.01355 0.01849 0.00279
O2 0.04027 0.07852 0.06776 -0.00709 -0.01520 0.00050
O3 0.05294 0.04079 0.04952 0.01304 0.02685 0.00709
O4 0.03686 0.07649 0.03141 0.00659 0.01317 0.01089
O5 0.04964 0.03103 0.05598 -0.00735 0.00988 -0.01951
O6 0.02267 0.04420 0.06079 0.01988 -0.00735 -0.00646
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.36500 0.36240 0.11620 0.90000
Si1 0.05790 0.39640 0.16650 0.66667
Si2 0.16730 0.61230 0.12650 0.66667
Si3 0.39050 0.64440 0.08430 0.66667
O1 0.13100 0.31550 0.10870 1.00000
O2 0.08620 0.51280 0.13290 1.00000
O3 0.14630 0.68280 0.22740 1.00000
O4 0.12820 0.68430 0.03640 1.00000
O5 0.28920 0.57290 0.12340 1.00000
O6 0.48130 0.61830 0.16840 1.00000