#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000247.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_1000247
_chemical_name_systematic          'Zinc iron(III) fluoride dihydrate'
_chemical_formula_structural       'Zn Fe F5 (H2 O)2'
_chemical_formula_sum              'H4 F5 Fe O2 Zn'
_publ_section_title
;
Crystal structure of the inverse weberite Zn Fe F~5~ (H~2~ O)~2~,
magnetic and Moessbauer study of the antiferromagnet Zn Fe F~5~ (H~2~
O)~2~ and ferrimagnet Mn Fe F~5~
;
loop_
_publ_author_name
  'Laligant, Y'
  'Calage, Y'
  'Torres=Tapia, E'
  'Greneche, J M'
  'Varret, F'
  'Ferey, G'
_journal_name_full                 'Journal of Magnetism and Magnetic Materials'
_journal_coden_ASTM                JMMMDC
_journal_volume                    61
_journal_year                      1986
_journal_page_first                283
_journal_page_last                 290
_cell_length_a                     7.475(1)
_cell_length_b                     10.766(1)
_cell_length_c                     6.594(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       530.7
_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
  Zn2+   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
  Zn1   Zn2+   4 a 0. 0. 0. 1.  0 d
  Fe1   Fe3+   4 c 0.25 0.25 0.25 1.  0 d
  F1    F1-    4 e 0. 0.25 0.3318(4) 1.  0 d
  F2    F1-   16 j 0.2 0.1234(2) 0.0509(4) 1.  0 d
  O1    O2-    8 h 0.5 0.5651(3) 0.1971(7) 1.  2 d
  H1    H1+   16 j -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.037