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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001103.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_9001103
loop_
_publ_author_name
'Scambos, T. A.'
'Smyth, J. R.'
'McCormick, T. C.'
_publ_section_title
;
 Crystal-structure refinement of high sanidine from the upper mantle
;
_journal_name_full               'American Mineralogist'
_journal_page_first              973
_journal_page_last               978
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Sanidine-high
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.94
_cell_angle_gamma                90
_cell_length_a                   8.595
_cell_length_b                   13.028
_cell_length_c                   7.175
_cell_volume                     722.482
_database_code_amcsd             0001125
_exptl_crystal_density_diffrn    2.559
_cod_original_formula_sum        'K (Al Si3) O8'
_cod_database_code               9001103
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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 0.02058 0.03173 0.03164 0.00000 0.00960 0.00000
Al1 0.01338 0.00963 0.01139 -0.00194 0.00662 -0.00081
Si1 0.01338 0.00963 0.01139 -0.00194 0.00662 -0.00081
Al2 0.01316 0.00636 0.01308 -0.00051 0.00594 0.00000
Si2 0.01316 0.00636 0.01308 -0.00051 0.00594 0.00000
OA1 0.03057 0.01496 0.01856 0.00000 0.01187 0.00000
OA2 0.02270 0.01058 0.02468 0.00000 0.00556 0.00000
OB 0.02512 0.02691 0.02552 -0.00357 0.01440 0.00000
OC 0.02149 0.01341 0.02278 -0.00102 0.00884 -0.00213
OD 0.02361 0.01651 0.01729 0.00153 0.00581 0.00043
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.28660 0.00000 0.13800 1.00000
Al1 0.00991 0.18560 0.22381 0.26600
Si1 0.00991 0.18560 0.22381 0.73400
Al2 0.71075 0.11813 0.34438 0.23400
Si2 0.71075 0.11813 0.34438 0.76600
OA1 0.00000 0.14700 0.00000 1.00000
OA2 0.64000 0.00000 0.28490 1.00000
OB 0.83020 0.14760 0.22690 1.00000
OC 0.03510 0.31050 0.25690 1.00000
OD 0.17890 0.12650 0.40380 1.00000