#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Dipotassium catena-fluoroferrate(III)'
_chemical_formula_structural       'K2 (Fe F5)'
_chemical_formula_sum              'F5 Fe K2'
_publ_section_title
;
K~2~FeF~5~: synthesis and crystal structure of a new form
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Duroy, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    103
_journal_year                      1993
_journal_page_first                353
_journal_page_last                 358
_cell_length_a                     7.3591(4)
_cell_length_b                     23.0897(10)
_cell_length_c                     5.7054(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       969.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Fe3+   3.000
  F1-   -1.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  K1    0.0189(3) 0.0041(2) 0. 0.0146(3) 0. 0.0213(3)
  K2    0.0209(3) 0.0027(2) 0. 0.0160(3) 0. 0.0187(3)
  K3    0.0238(3) 0.0058(3) 0. 0.0194(3) 0. 0.0179(3)
  K4    0.0170(3) -0.0018(2) 0. 0.0144(3) 0. 0.0186(3)
  Fe1   0.0091(2) 0.0004(1) 0. 0.0082(2) 0. 0.0093(2)
  Fe2   0.0102(2) -0.0009(1) 0. 0.0091(2) 0. 0.0092(2)
  F1    0.0309(12) 0.0071(8) 0. 0.0119(9) 0. 0.0292(12)
  F2    0.0262(7) -0.0111(6) 0. 0.0268(8) 0. 0.0155(7)
  F3    0.0203(6) 0.0037(5) 0. 0.0227(6) 0. 0.0195(6)
  F4    0.0169(6) -0.0026(5) 0. 0.0183(5) 0. 0.0151(6)
  F5    0.024(1) 0.0100(8) 0. 0.0162(9) 0. 0.0266(11)
  F6    0.0187(8) 0.0045(6) 0. 0.0111(7) 0. 0.0222(10)
  F7    0.0190(9) -0.0049(7) 0. 0.0126(8) 0. 0.0258(11)
_refine_ls_R_factor_all            0.026
_cod_database_code 1000325