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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000374.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_1000374
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Calage, Y'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1025
_journal_page_last               1032
_journal_paper_doi               10.1002/zaac.19956210622
_journal_volume                  621
_journal_year                    1995
_chemical_formula_structural     'Ba7 (Fe6 (F26.7 (O H)5.3)) (H2 O)2'
_chemical_formula_sum            'Ba7 F26.7 Fe6 H9.3 O7.3'
_chemical_name_systematic
;
Barium iron fluoride hydroxide hydrate (7/6/26.7/5.3/2)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.036(2)
_cell_length_b                   11.489(1)
_cell_length_c                   7.620(2)
_cell_volume                     1461.6
_refine_ls_R_factor_all          0.032
_cod_original_formula_sum        'H9.3 Ba7 F26.7 Fe6 O7.3'
_cod_database_code               1000374
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2646(1) 0. 0.1298(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1413(1) 0.2957(1) 0.3024(1) 1. 0 d
Fe1 Fe3+ 4 i 0.1740(1) 0. 0.5443(2) 1. 0 d
Fe2 Fe3+ 8 j 0.1106(1) 0.2433(1) 0.7982(2) 1. 0 d
F1 F1- 8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.8344 0 d
O1 O2- 8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.1656 1 d
F2 F1- 8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.8344 0 d
O2 O2- 8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.1656 1 d
F3 F1- 8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.8344 0 d
O3 O2- 8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.1656 1 d
F4 F1- 8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.8344 0 d
O4 O2- 8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.1656 1 d
F5 F1- 8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.8344 0 d
O5 O2- 8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.1656 1 d
F6 F1- 8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.8344 0 d
O6 O2- 8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.1656 1 d
F7 F1- 8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.8344 0 d
O7 O2- 8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.1656 1 d
F8 F1- 4 i 0.2560(5) 0. 0.7614(11) 0.8344 0 d
O8 O2- 4 i 0.2560(5) 0. 0.7614(11) 0.1656 1 d
F9 F1- 4 i 0.1112(6) 0. 0.3055(12) 0.8344 0 d
O9 O2- 4 i 0.1112(6) 0. 0.3055(12) 0.1656 1 d
O10 O2- 4 i 0.4600(7) 0. 0.7325(18) 1. 2 d
H1 H1+ 8 j -1. -1. -1. 2.325 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
