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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009458.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_9009458
loop_
_publ_author_name
'Fanfani, L.'
'Giuseppetti, G.'
'Tadini, C.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of kogarkoite, Na3SO4F
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              753
_journal_page_last               759
_journal_paper_doi               10.1180/minmag.1980.043.330.08
_journal_volume                  43
_journal_year                    1980
_chemical_compound_source        'Mt Princeton, Colorado, USA'
_chemical_formula_sum            'F Na3 O4 S'
_chemical_name_mineral           Kogarkoite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.71
_cell_angle_gamma                90
_cell_length_a                   18.0790
_cell_length_b                   6.958
_cell_length_c                   11.443
_cell_formula_units_Z            12
_cell_volume                     1371.239
_database_code_amcsd             0014471
_exptl_crystal_density_diffrn    2.674
_cod_original_formula_sum        'Na3 S O4 F'
_cod_database_code               9009458
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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_U_iso_or_equiv
Na1 0.50000 0.00000 0.50000 0.01646
Na2 0.34940 0.25000 0.30090 0.02102
Na3 0.11660 0.25000 0.87320 0.01735
Na4 0.61490 0.25000 0.39740 0.01583
Na5 0.85190 0.25000 0.81600 0.01469
Na6 0.39340 0.25000 0.90580 0.01912
Na7 0.00000 0.00000 0.00000 0.01570
Na8 0.89320 0.25000 0.43800 0.01583
Na9 0.27900 0.02740 0.02960 0.01393
Na10 0.46510 0.01800 0.19000 0.01748
Na11 0.24470 0.00080 0.73300 0.01583
Na12 0.77370 0.02220 0.55100 0.01672
Na13 0.97000 0.02330 0.70840 0.01545
S1 0.16190 0.25000 0.19310 0.00747
S2 0.59700 0.25000 0.08210 0.00849
S3 0.65370 0.25000 0.70220 0.00735
S4 0.08490 0.25000 0.54290 0.00823
S5 0.37490 0.25000 0.61200 0.00836
S6 0.86970 0.25000 0.11940 0.00735
O1 0.11290 0.07730 0.17870 0.01722
O2 0.64580 0.07680 0.09450 0.01748
O3 0.65320 0.07640 0.77560 0.01646
O4 0.13340 0.07680 0.55350 0.01608
O5 0.20210 0.25000 0.09910 0.01748
O6 0.55980 0.25000 0.17960 0.01710
O7 0.72420 0.25000 0.66320 0.01836
O8 0.04750 0.25000 0.64060 0.01887
O9 0.21960 0.25000 0.31640 0.01735
O10 0.53690 0.25000 0.96160 0.02229
O11 0.58380 0.25000 0.59490 0.01874
O12 0.02440 0.25000 0.42230 0.02026
O13 0.91810 0.07710 0.12820 0.01887
O14 0.80790 0.25000 0.00030 0.01583
O15 0.83440 0.25000 0.21950 0.01849
O16 0.37470 0.07820 0.53740 0.02305
O17 0.44300 0.25000 0.72030 0.03597
O18 0.30440 0.25000 0.65030 0.03673
F1 0.47880 0.25000 0.35660 0.01393
F2 0.37760 0.25000 0.09350 0.01330
F3 0.23760 0.25000 0.86310 0.01406
F4 0.99010 0.25000 0.87600 0.01241
F5 0.74270 0.25000 0.39450 0.01431
F6 0.87550 0.25000 0.62710 0.01241
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014471
