#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/21/9012139.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_9012139
loop_
_publ_author_name
'Jacoboni, C.'
'Leble, A.'
'Rousseau, J. J.'
_publ_section_title
;
 Determination precise de la structure de la chiolite Na5Al3F14
 et etude par R.P.E. de Na5Al3F14:Cr3+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              297
_journal_page_last               304
_journal_paper_doi               10.1016/0022-4596(81)90440-0
_journal_volume                  36
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 F14 Na5'
_chemical_name_mineral           Chiolite
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.0138
_cell_length_b                   7.0138
_cell_length_c                   10.402
_cell_formula_units_Z            2
_cell_volume                     511.710
_database_code_amcsd             0013413
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'Na5 Al3 F14'
_cod_database_code               9012139
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
y,-x,-z
-y,x,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,x,-z
y,-x,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_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
Na1 0.02410 0.02410 0.03530 0.00000 0.00000 0.00000
Na2 0.02103 0.02103 0.01913 -0.00805 0.00617 -0.00617
Al1 0.00541 0.00541 0.00981 0.00000 0.00000 0.00000
Al2 0.00815 0.00493 0.00839 -0.00040 0.00000 0.00000
F1 0.02794 0.02794 0.01113 0.00000 0.00000 0.00000
F2 0.01269 0.00638 0.03711 -0.00035 0.00000 0.00000
F3 0.02068 0.01488 0.01716 -0.00282 -0.00872 0.00018
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.00000 0.00000 0.50000 0.02780
Na2 0.27680 0.77680 0.25000 0.02039
Al1 0.00000 0.00000 0.00000 0.00686
Al2 0.00000 0.50000 0.00000 0.00712
F1 0.00000 0.00000 0.17110 0.02229
F2 0.06420 0.24770 0.00000 0.01873
F3 0.17940 0.53640 0.11980 0.01755
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013413
