#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000122.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_1000122
loop_
_publ_author_name
'Le Bail, A.'
'Mercier, A. M.'
_publ_section_title
;
 Helical octahedral cis chains in α'-BaFeF₅
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              15
_journal_page_last               24
_journal_volume                  32
_journal_year                    1995
_chemical_formula_structural     'Ba (Fe F5)'
_chemical_formula_sum            'Ba F5 Fe'
_chemical_name_systematic
;
Barium catena-pentafluoroferrate(III) - α'
;
_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                 93.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.532(1)
_cell_length_b                   7.901(1)
_cell_length_c                   11.398(1)
_cell_volume                     856.9
_refine_ls_R_factor_all          0.022
_cod_database_code               1000122
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
Ba1 Ba2+ 4 e 0.27411(2) 0.21619(2) 0.04362(1) 1. 0 d
Ba2 Ba2+ 4 e 0.81343(2) 0.28471(2) 0.14388(1) 1. 0 d
Fe1 Fe3+ 4 e 0.50624(4) 0.30595(5) 0.31574(3) 1. 0 d
Fe2 Fe3+ 4 e 0.12969(4) 0.20643(5) 0.33963(3) 1. 0 d
F1 F1- 4 e 0.3262(2) 0.1928(3) 0.2881(2) 1. 0 d
F2 F1- 4 e 0.5307(2) 0.2727(3) 0.1526(2) 1. 0 d
F3 F1- 4 e 0.0938(2) 0.3423(3) 0.2021(2) 1. 0 d
F4 F1- 4 e 0.1773(2) 0.3850(3) 0.4464(2) 1. 0 d
F5 F1- 4 e 0.9356(2) 0.2152(3) 0.3649(2) 1. 0 d
F6 F1- 4 e 0.5141(2) 0.6847(3) 0.5201(2) 1. 0 d
F7 F1- 4 e 0.6306(2) 0.1169(3) 0.3476(2) 1. 0 d
F8 F1- 4 e 0.1865(2) 0.0476(3) 0.4581(2) 1. 0 d
F9 F1- 4 e 0.0953(2) 0.0179(3) 0.2210(2) 1. 0 d
F10 F1- 4 e 0.3220(2) 0.5592(2) 0.6672(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
