#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/61/9006166.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_9006166
loop_
_publ_author_name
'Yang, H.'
'Ghose, S.'
'Hatch, D. M.'
_publ_section_title
;
 Ferroelastic phase transition in cryolite, Na3AlF6, a mixed
 fluoride perovskite: high temperature single crystal X-ray
 diffraction study and symmetry analysis of the transition mechanism
 Sample: T = 880 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              528
_journal_page_last               544
_journal_volume                  19
_journal_year                    1993
_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                 89.990
_cell_angle_gamma                90
_cell_length_a                   5.5732
_cell_length_b                   5.6414
_cell_length_c                   7.9365
_cell_formula_units_Z            2
_cell_volume                     249.529
_database_code_amcsd             0007748
_diffrn_ambient_temperature      880
_exptl_crystal_density_diffrn    2.794
_cod_original_formula_sum        'Al Na3 F6'
_cod_database_code               9006166
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_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
Al 0.04159 0.04268 0.07949 0.00239 0.00085 -0.00082
Na1 0.07917 0.07442 0.14404 -0.00838 0.00038 0.00082
Na2 0.11171 0.11854 0.23250 -0.01512 0.00022 0.00401
F1 0.13555 0.16642 0.10744 0.00836 -0.02326 -0.01765
F2 0.08584 0.10461 0.26881 -0.04156 0.03092 -0.00569
F3 0.10592 0.08276 0.30145 -0.03429 -0.00246 0.04394
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al 0.00000 0.00000 0.00000
Na1 0.00000 0.00000 0.50000
Na2 -0.00600 0.47150 0.25170
F1 0.08160 0.02950 0.21720
F2 0.23740 0.32240 0.53880
F3 0.17040 0.26280 0.95210
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007748
