#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009728.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_9009728
loop_
_publ_author_name
'Kawahara, A.'
'Andou, Y.'
'Marumo, F.'
'Okuno, M.'
_publ_section_title
;The crystal structure of high temperature form of kalsilite (KAlSiO4) at 950
 C Note: B(1,2)'s corrected to obey symmetry restrictions Note: Synthetic
 sample Note: x(O1) adjusted to match reported bond lengths
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              260
_journal_page_last               270
_journal_paper_doi               10.2465/minerj.13.260
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'Al K O4 Si'
_chemical_name_mineral           Kalsilite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.30
_cell_length_b                   5.30
_cell_length_c                   8.65
_cell_formula_units_Z            2
_cell_volume                     210.426
_database_code_amcsd             0014429
_exptl_crystal_density_diffrn    2.496
_cod_original_formula_sum        'K Al Si O4'
_cod_database_code               9009728
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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 0.10993 0.10993 0.12130 0.05497 0.00000 0.00000
Al 0.03522 0.03522 0.02653 0.01761 0.00000 0.00000
Si 0.06937 0.06937 0.07581 0.03469 0.00000 0.00000
O1 0.07898 0.06617 0.10993 0.04589 -0.01408 0.00402
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.25000 1.00000 0.11779
Al 0.33333 0.66667 0.05800 1.00000 0.03166
Si 0.33333 0.66667 0.43900 1.00000 0.07092
O1 0.50600 0.01200 0.98400 1.00000 0.08486
O2 0.40700 0.74100 0.25000 0.16667 0.04306
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014429
