#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/61/9006161.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_9006161
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 = 673 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                 90.055
_cell_angle_gamma                90
_cell_length_a                   5.5022
_cell_length_b                   5.6284
_cell_length_c                   7.8725
_cell_formula_units_Z            2
_cell_volume                     243.800
_database_code_amcsd             0007743
_diffrn_ambient_temperature      673
_exptl_crystal_density_diffrn    2.860
_cod_original_formula_sum        'Al Na3 F6'
_cod_database_code               9006161
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 0.02983 0.03049 0.05174 -0.00039 0.00053 -0.00224
Na1 0.05261 0.04993 0.09096 -0.00861 -0.00252 0.00409
Na2 0.07552 0.07116 0.15492 -0.01224 0.00029 0.00233
F1 0.07688 0.09387 0.06455 0.00337 -0.01578 -0.01190
F2 0.05365 0.06350 0.14936 -0.02491 0.01545 -0.00368
F3 0.06222 0.05375 0.17426 -0.02049 0.00287 0.01863
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 -0.00930 0.45760 0.25170
F1 0.09440 0.03980 0.21800
F2 0.23100 0.32620 0.54230
F3 0.16510 0.26680 0.94300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007743
