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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/9/01/22/9012280.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_9012280
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        natural
_chemical_formula_sum            'Al F6 Na3'
_chemical_name_mineral           Cryolite
_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                 90.195
_cell_angle_gamma                90
_cell_length_a                   5.4058
_cell_length_b                   5.5926
_cell_length_c                   7.7699
_cell_formula_units_Z            2
_cell_volume                     234.902
_database_code_amcsd             0014033
_exptl_crystal_density_diffrn    2.968
_cod_original_formula_sum        'Na3 Al F6'
_cod_database_code               9012280
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
Na2 0.51190 0.94890 0.24880 0.03040
Na1 0.00000 0.00000 0.50000 0.01773
Al 0.00000 0.00000 0.00000 0.01140
F1 0.10360 0.04420 0.21960 0.01646
F2 0.72570 0.17410 0.04250 0.02406
F3 0.16930 0.26830 -0.06090 0.02280
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014033
