#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000187.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_1000187
_chemical_name_systematic          'Iron(III) fluoride hydrate (1/3/.33)'
_chemical_formula_structural       'Fe F3 (H2 O).33'
_chemical_formula_sum            'F3 Fe H0.66 O0.33'
_[local]_cod_chemical_formula_sum_orig 'H.66 F3 Fe O.33'
_publ_section_title
;
Hexagonal Tungsten Bronze-Type Fe(III) Fluoride: (H~2~O)~0.33~FeF~3~;
Crystal Structure, Magnetic Properties, Dehydration to a New Form of
Iron Trifluoride
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
  'Chevalier, P'
  'Calage, Y'
  'de=Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    47
_journal_year                      1983
_journal_page_first                53
_journal_page_last                 58
_cell_length_a                     7.423(3)
_cell_length_b                     12.730(4)
_cell_length_c                     7.526(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       711.2
_cell_formula_units_Z              12
_exptl_crystal_density_meas        3.25(10)
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+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,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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   Fe3+   4 b 0. 0.5 0. 1.  0 d
  Fe2   Fe3+   8 d 0.25 0.25 0. 1.  0 d
  F1    F1-    8 f 0. 0.2156(1) 0.5511(2) 1.  0 d
  F2    F1-   16 h 0.1876(1) 0.3962(1) 0.0434(2) 1.  0 d
  F3    F1-    4 c 0. 0.5286(2) 0.25 1.  0 d
  F4    F1-    8 g 0.2101(2) 0.2176(1) 0.25 1.  0 d
  O1    O2-    4 c 0. -0.0006(4) 0.25 1.  2 d
  H1    H1+    4 c -1. -1. -1. 2.  0 dum
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
  Fe1   0.0084(1) 0. 0. 0.0065(1) -0.0001(2) 0.0066(1)
  Fe2   0.0061(1) 0.0010(1) 0.0002(1) 0.0088(1) -0.0001(1) 0.0073(1)
  F1    0.0072(5) 0. 0. 0.0244(8) 0.0017(6) 0.0176(6)
  F2    0.0193(4) 0.0062(4) -0.0025(4) 0.0124(4) -0.0009(4) 0.0199(4)
  F3    0.023(1) 0. 0. 0.0133(10) 0. 0.0066(8)
  F4    0.0179(7) -0.0002(7) 0. 0.0201(8) 0. 0.0078(6)
  O1    0.0519(28) 0. 0. 0.0410(27) 0. 0.0721(40)
_refine_ls_R_factor_all            0.019
_cod_database_code 1000187