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#$Date: 2024-01-03 19:00:01 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004192.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_9004192
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
'Van Velthuizen, J.'
'Dunn, P. J.'
_publ_section_title
;
 Poudretteite, KNa2B3Si12O30, a new member of the osumilite group from
 Mont Saint-Hilaire, Quebec, and its crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              763
_journal_page_last               766
_journal_volume                  25
_journal_year                    1987
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'B3 K Na2 O30 Si12'
_chemical_name_mineral           Poudretteite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.253
_cell_length_b                   10.253
_cell_length_c                   13.503
_cell_volume                     1229.314
_database_code_amcsd             0005217
_exptl_crystal_density_diffrn    2.525
_cod_original_formula_sum        'K Na2 B3 Si12 O30'
_cod_database_code               9004192
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-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 0.01640 0.01640 0.02050 0.00820 0.00000 0.00000
Na 0.01050 0.01050 0.02350 0.00520 0.00000 0.00000
B 0.00930 0.00810 0.00700 0.00470 0.00000 0.00000
Si 0.00620 0.00740 0.00600 0.00360 0.00020 -0.00060
O1 0.02250 0.01560 0.00540 0.01030 0.00000 0.00000
O2 0.01100 0.01560 0.01650 0.00910 -0.00170 -0.00330
O3 0.00970 0.01040 0.00770 0.00510 0.00120 -0.00290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.00000 0.00000 0.25000
Na 0.33333 0.66667 0.25000
B 0.00000 0.50000 0.25000
Si 0.06952 0.33761 0.11333
O1 0.08210 0.39210 0.00000
O2 0.18920 0.28200 0.13330
O3 0.10040 0.47100 0.18730
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-01-03T19:00:00+02:00
;
 Corrected atom-site coordinates after consulting the updated version of AMCSD
 entry 0005217. Added the _cell_formula_units_Z data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005217
