#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/34/9013438.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_9013438
loop_
_publ_author_name
'Fischer, J.'
'Kramer, V.'
_publ_section_title
;
 Crystal structure of KNaSiF_6_
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              925
_journal_page_last               930
_journal_paper_doi               10.1016/0025-5408(91)90173-J
_journal_volume                  26
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F6 K Na Si'
_chemical_name_mineral           Heklaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.3246
_cell_length_b                   5.4992
_cell_length_c                   9.7892
_cell_formula_units_Z            4
_cell_volume                     501.969
_database_code_amcsd             0014361
_exptl_crystal_density_diffrn    2.702
_cod_original_formula_sum        'K Na Si F6'
_cod_database_code               9013438
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
K 0.03160 0.02770 0.02160 0.00000 0.00280 0.00000
Na 0.03640 0.02320 0.02790 0.00000 0.00250 0.00000
Si 0.01920 0.01620 0.01910 0.00000 0.00090 0.00000
F1 0.06600 0.03500 0.05270 -0.02180 -0.02190 0.00200
F2 0.08920 0.05430 0.06580 -0.03640 -0.03810 -0.00160
F3 0.04800 0.12520 0.04260 0.00000 0.02600 0.00000
F4 0.06900 0.11620 0.03420 0.00000 0.02610 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.51360 0.25000 0.17980
Na 0.37180 0.25000 0.55960
Si 0.22900 0.25000 0.92060
F1 0.32740 0.46600 0.99410
F2 0.12540 0.03670 0.85480
F3 0.12440 0.25000 0.06010
F4 0.33130 0.25000 0.78430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014361
