#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/61/9006167.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_9006167
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 = 890 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           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6323
_cell_length_b                   5.6270
_cell_length_c                   7.9580
_cell_formula_units_Z            2
_cell_volume                     252.213
_database_code_amcsd             0007749
_diffrn_ambient_temperature      890
_exptl_crystal_density_diffrn    2.764
_cod_original_formula_sum        'Al Na3 F6'
_cod_database_code               9006167
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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 0.03812 0.03490 0.09359 0.00000 0.00000 0.00000
Na1 0.17109 0.07998 0.14203 0.00000 0.00000 0.00000
Na2 0.17328 0.11541 0.28464 0.00000 0.00000 0.00000
F1 0.42185 0.31278 0.07366 0.00000 0.00000 0.00000
F2 0.25694 0.18075 0.68921 -0.12711 0.00000 0.00000
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 0.00000 0.50000 0.25150
F1 0.00000 0.00000 0.21920
F2 0.23350 0.21660 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007749
