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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012279.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_9012279
loop_
_publ_author_name
'Ross, K. C.'
'Mitchell, R. H.'
'Chakhmouradian, A. R.'
_publ_section_title
;
 The crystal structure of synthetic simmonsite, Na2LiAlF6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1016/S0022-4596(02)00137-8
_journal_volume                  172
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F6 Li Na2'
_chemical_name_mineral           Simmonsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.98
_cell_angle_gamma                90
_cell_length_a                   5.2842
_cell_length_b                   5.3698
_cell_length_c                   7.5063
_cell_formula_units_Z            2
_cell_volume                     212.992
_database_code_amcsd             0014032
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum        'Na2 Li Al F6'
_cod_database_code               9012279
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.50100 0.53890 0.25060 0.02660
Li 0.50000 0.00000 0.50000 0.01267
Al 0.50000 0.00000 0.00000 0.01773
F1 0.22000 0.19300 0.96200 0.01773
F2 0.30720 0.72150 0.95850 0.01900
F3 0.42390 0.97960 0.23100 0.01773
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014032
