#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000325.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_1000325
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
_publ_section_title
;
K₂FeF₅: synthesis and crystal structure of a new form
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1006/jssc.1993.1110
_journal_volume                  103
_journal_year                    1993
_chemical_formula_structural     'K2 (Fe F5)'
_chemical_formula_sum            'F5 Fe K2'
_chemical_name_systematic        'Dipotassium catena-fluoroferrate(III)'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3591(4)
_cell_length_b                   23.0897(10)
_cell_length_c                   5.7054(2)
_cell_volume                     969.5
_refine_ls_R_factor_all          0.026
_cod_database_code               1000325
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,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
K1 K1+ 4 g 0.2983(1) 0.2610(1) 0. 1. 0 d
K2 K1+ 4 g 0.1333(1) 0.0831(1) 0. 1. 0 d
K3 K1+ 4 h 0.4469(1) 0.1683(1) 0.5 1. 0 d
K4 K1+ 4 h 0.2293(1) 0.4881(1) 0.5 1. 0 d
Fe1 Fe3+ 4 g 0.1201(1) 0.4063(1) 0. 1. 0 d
Fe2 Fe3+ 4 h 0.9558(1) 0.1556(1) 0.5 1. 0 d
F1 F1- 4 h 0.8161(3) 0.2239(1) 0.5 1. 0 d
F2 F1- 8 i 0.1103(2) 0.1805(1) 0.2578(3) 1. 0 d
F3 F1- 8 i 0.2823(2) 0.3732(1) 0.7490(3) 1. 0 d
F4 F1- 8 i 0.4652(2) 0.0678(1) 0.7591(3) 1. 0 d
F5 F1- 4 g 0.0526(3) 0.0783(1) 0.5 1. 0 d
F6 F1- 4 h 0.5078(3) 0.1692(1) 0. 1. 0 d
F7 F1- 4 g 0.2819(3) 0.4704(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
F1- -1.000
