#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/69/9006958.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_9006958
loop_
_publ_author_name
'Chakhmouradian, A. R.'
'Ross, K.'
'Mitchell, R. H.'
'Swainson, I.'
_publ_section_title
;The crystal chemistry of synthetic potassium-bearing neighborite,
 (Na1-xKx)MgF3 Sample studied by neutron diffraction, x = .5 One of two
 alternative models
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              277
_journal_page_last               284
_journal_paper_doi               10.1007/s002690100151
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'F3 K0.5 Mg Na0.5'
_chemical_name_mineral           Neighborite
_space_group_IT_number           127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.566
_cell_length_b                   5.566
_cell_length_c                   3.953
_cell_formula_units_Z            2
_cell_volume                     122.465
_database_code_amcsd             0008543
_exptl_crystal_density_diffrn    3.047
_cod_original_formula_sum        '(Na.5 K.5) Mg F3'
_cod_database_code               9006958
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
1/2+y,1/2+x,-z
y,-x,-z
-y,x,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,z
1/2-y,1/2-x,-z
-y,x,-z
y,-x,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.00000 0.50000 0.50000 0.50000 0.01393
K 0.00000 0.50000 0.50000 0.50000 0.01393
Mg 0.00000 0.00000 0.00000 1.00000 -0.00633
F1 0.00000 0.00000 0.50000 1.00000 0.02495
F2 0.25960 0.75960 0.00000 1.00000 0.02482
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008543
