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#$Date: 2023-12-04 18:58:35 +0200 (Mon, 04 Dec 2023) $
#$Revision: 288013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/74/4117413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117413
loop_
_publ_author_name
'Allyson M. Fry'
'Harry A. Seibel'
'Indunil N. Lokuhewa'
'Patrick M. Woodward'
_publ_section_title
;
 Na1.5Ag1.5MO3F3(M = Mo, W): An Ordered Oxyfluoride Derivative of the
 LiNbO3Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2621
_journal_page_last               2625
_journal_paper_doi               10.1021/ja208587e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ag1.5 F3 Mo Na1.5 O3'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.754547(12)
_cell_length_b                   5.754547(12)
_cell_length_c                   28.503915(79)
_cell_volume                     817.443(3)
_cod_data_source_file            ja208587e_si_002.cif
_cod_data_source_block           A
_cod_original_cell_volume        817.4430(40)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Na1.5 Ag1.5 Mo O3 F3'
_cod_database_code               4117413
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ag(2) Ag+1 3 a 0 0 0 1 1.283(25)
Ag(1a) Ag+1 6 c 0 0 0.374392(32) 0.8811(12) 1.259(20)
Na(1a) Na+1 6 c 0 0 0.374392(32) 0.1189(12) 1.259(20)
Na(1b) Na+1 6 c 0 0 0.133556(94) 0.8811(12) 1.259(20)
Ag(1b) Ag+1 6 c 0 0 0.133556(94) 0.1189(12) 1.259(20)
Na(2) Na+1 3 b 0 0 0.5 1 1.283(25)
Mo Mo+6 6 c 0 0 0.257533(27) 1 0.608(23)
O O-2 18 f 0.58854(73) 0.94937(78) 0.38207(15) 1 1.359(60)
F F-1 18 f 0.56676(60) 0.93926(63) 0.87333(13) 1 1.359(60)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-04T18:57:37+02:00
;
 Updated atom site labels, multiplicity values and added the
 '_atom_site_Wyckoff_symbol' data item after consulting the original publication.
;
