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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000205.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_1000205
loop_
_publ_author_name
'Ferey, G'
'Leblanc, M'
'Kozak, A'
'Samouel, M'
'Pannetier, J'
_publ_section_title
;
Crystal structures of Na Ba Cr₂ F₉ and Na Ba Fe₂ F₉ Structural
correlations with other enneafluorides, particularly with K Pb Cr₂
F₉
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              288
_journal_page_last               297
_journal_paper_doi               10.1016/0022-4596(85)90178-1
_journal_volume                  56
_journal_year                    1985
_chemical_formula_structural     'Na Ba Fe2 F9'
_chemical_formula_sum            'Ba F9 Fe2 Na'
_chemical_name_systematic        'Sodium barium diferrous(III) nonafluoride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.363(2)
_cell_length_b                   17.527(4)
_cell_length_c                   5.484(1)
_cell_volume                     707.5
_exptl_crystal_density_meas      4.18(3)
_refine_ls_R_factor_all          0.037
_cod_database_code               1000205
loop_
_symmetry_equiv_pos_as_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
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_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.3102(4) 0.0408(2) 0.7490(5) 1. 0 d
Ba1 Ba2+ 4 e 0.0679(1) 0.2851(1) 0.7260(2) 1. 0 d
Fe1 Fe3+ 4 e 0.4080(2) 0.6238(1) 0.2238(2) 1. 0 d
Fe2 Fe3+ 4 e 0.2702(2) 0.4185(1) 0.2629(3) 1. 0 d
F1 F1- 4 e 0.1339(5) 0.4181(2) -0.0303(7) 1. 0 d
F2 F1- 4 e 0.0022(5) 0.9223(2) 0.4173(7) 1. 0 d
F3 F1- 4 e 0.2843(6) 0.3115(2) 0.2928(7) 1. 0 d
F4 F1- 4 e 0.4390(5) 0.9176(2) 0.0470(7) 1. 0 d
F5 F1- 4 e 0.2754(5) 0.1643(2) 0.4867(7) 1. 0 d
F6 F1- 4 e 0.2040(5) 0.1640(2) 0.0023(6) 1. 0 d
F7 F1- 4 e 0.2376(5) 0.0307(2) 0.2449(6) 1. 0 d
F8 F1- 4 e 0.4352(5) 0.2912(2) 0.8169(8) 1. 0 d
F9 F1- 4 e 0.4063(5) 0.4303(2) 0.5796(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
