#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000218.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_1000218
_chemical_name_systematic
;
Dimercury iron pentafluoride dihydroxide hydrate
;
_chemical_formula_structural       'Hg2 Fe F5 (O H)2 (H2 O)'
_chemical_formula_sum            'F5 Fe H4 Hg2 O3'
_[local]_cod_chemical_formula_sum_orig 'H4 F5 Fe Hg2 O3'
_publ_section_title
;
The crystal structure of Hg~2~ Fe F~5~ (O H)~2~ (H~2~O)
;
loop_
_publ_author_name
  'Courant, E'
  'Fourquet, J L'
  'De Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    60
_journal_year                      1985
_journal_page_first                343
_journal_page_last                 346
_cell_length_a                     7.505(1)
_cell_length_b                     11.823(3)
_cell_length_c                     3.941(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       349.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C m m m'
_symmetry_Int_Tables_number        65
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-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'
  '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
  Hg2+   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
  Hg1   Hg2+   4 f 0.25 0.25 0.5 1.  0 d
  Fe1   Fe3+   2 a 0. 0. 0. 1.  0 d
  F1    F1-    2 d 0. 0. 0.5 1.  0 d
  F2    F1-    8 p 0.1784(10) 0.1137(6) 0. 1.  0 d
  O1    O2-    4 j 0. 0.3228(8) 0.5 1.  1 d
  O2    O2-    4 i 0. 0.4729(24) 0. 0.5  2 d
  H1    H1+    8 ? -1. -1. -1. 1.  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
  Hg1   0.0059(4) -0.0005(1) 0. 0.0130(5) 0. 0.0133(4)
  Fe1   0.0001(11) 0. 0. 0.0053(12) 0. 0.0051(11)
  F1    0.0355(82) 0. 0. 0.0359(76) 0. 0.0071(53)
  F2    0.0260(41) -0.023(3) 0. 0.0313(39) 0. 0.0211(37)
  O1    0.0127(49) 0. 0. 0.0138(44) 0. 0.0335(66)
  O2    0.0262(165) 0. 0. 0.0087(107) 0. 0.1110(387)
_refine_ls_R_factor_all            0.0621
_cod_database_code 1000218