#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000406.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_1000406
_chemical_name_systematic          'Iron Iron(III) pentafluoride dihydrate'
_chemical_formula_structural       'Fe2 F5 (H2 O)2'
_chemical_formula_sum            'F5 Fe2 H4 O2'
_[local]_cod_chemical_formula_sum_orig 'H4 F5 Fe2 O2'
_publ_section_title
;
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
;
loop_
_publ_author_name
  'Laligant, Y'
  'Leblanc, M'
  'Pannetier, J'
  'Ferey, G'
_journal_name_full                 'Journal of Physics C'
_journal_coden_ASTM                JPSOAW
_journal_volume                    19
_journal_year                      1986
_journal_page_first                1081
_journal_page_last                 1095
_cell_length_a                     7.470(1)
_cell_length_b                     10.930(1)
_cell_length_c                     6.603(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       539.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  Fe3+   3.000
  F1-   -1.000
  O2-   -2.000
  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+   4 a 0. 0. 0. 1.  0 d
  Fe2   Fe3+   4 c 0.25 0.25 0.25 1.  0 d
  F1    F1-   16 j 0.2029(2) 0.1252(7) 0.0507(1) 1.  0 d
  F2    F1-    4 e 0. 0.25 0.3347(2) 1.  0 d
  O1    O2-    8 h 0.5 0.5653(4) 0.1974(2) 1.  0 d
  H1    H1+   16 j 0.3933(3) 0.5871(3) 0.1207(2) 1.  0 d
_refine_ls_R_factor_all            0.0417
_cod_database_code 1000406