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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000563.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_9000563
loop_
_publ_author_name
'Dollase, W. A.'
'Freeborn, W. P.'
_publ_section_title
;
 The structure of KAlSiO4 with P6_3mc symmetry
 Note: natural sample of kalsilite was mixed with powdered KCl and heated,
 it tranformed to this phase
;
_journal_name_full               'American Mineralogist'
_journal_page_first              336
_journal_page_last               340
_journal_volume                  62
_journal_year                    1977
_chemical_compound_source        'Larvik, Norway'
_chemical_formula_structural     'K Al (Si O4)'
_chemical_formula_sum            'Al K O3.996 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                   5.153
_cell_length_b                   5.153
_cell_length_c                   8.682
_cell_formula_units_Z            2
_cell_volume                     199.651
_database_code_amcsd             0000574
_exptl_crystal_density_diffrn    2.630
_cod_original_formula_sum        'K Si Al O3.996'
_cod_database_code               9000563
_amcsd_formula_title             KAlSiO4
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 0.01947 0.01947 0.01718 0.00974 0.00000 0.00000
Si 0.00636 0.00636 0.01337 0.00318 0.00000 0.00000
Al 0.01110 0.01110 0.01184 0.00555 0.00000 0.00000
O2 0.01241 0.00121 0.04468 0.00020 0.02591 0.02139
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 ?
Si 0.33333 0.66667 0.43700 1.00000 ?
Al 0.33333 0.66667 0.05600 1.00000 ?
O1 0.33333 0.72000 0.25800 0.33300 0.01140
O2 0.61400 0.01900 0.99300 0.33300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000574
