#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000193.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_1000193
_chemical_name_systematic          'Iron fluoroferrate dihydrate'
_chemical_formula_structural       'Fe Fe2 F8 (H2 O)2'
_chemical_formula_sum              'H4 F8 Fe3 O2'
_publ_section_title
;
Idle spin behavior of the shifted hexagonal tungsten bronze type
compounds Fe Fe~2~ F~8~ (H~2~ O)~2~ and Mn Fe~2~ F~8~ (H~2~
O)~2~
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
  'Calage, Y'
  'De=Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    53
_journal_year                      1984
_journal_page_first                360
_journal_page_last                 368
_cell_length_a                     7.609(5)
_cell_length_b                     7.514(6)
_cell_length_c                     7.453(4)
_cell_angle_alpha                  90
_cell_angle_beta                   118.21(3)
_cell_angle_gamma                  90
_cell_volume                       375.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  Fe3+   3.000
  O2-   -2.000
  F1-   -1.000
  H1+    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
  Fe1   Fe2+   2 b 0. 0.5 0. 1.  0 d
  Fe2   Fe3+   4 f 0.25 0.25 0.5 1.  0 d
  O1    O2-    4 i 0.2423(9) 0. 0.0435(10) 1.  2 d
  F1    F1-    4 h 0. 0.2925(7) 0.5 1.  0 d
  F2    F1-    4 i 0.1845(6) 0. 0.4411(7) 1.  0 d
  F3    F1-    8 j 0.1277(6) 0.2952(4) 0.2138(5) 1.  0 d
  H1    H1+    8 j -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.034