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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000466.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_1000466
_chemical_name_systematic          'Hexaaquairon hexafluorostannate'
_chemical_formula_structural       '(Fe (H2 O)6) (Sn F6)'
_chemical_formula_sum              'H12 F6 Fe O6 Sn'
_publ_section_title
;
Room-temperature structure of iron(II) hexafluorostannate(IV)
hexahydrate
;
loop_
_publ_author_name
  'Benghalem, A'
  'Leblanc, M'
  'Calage, Y'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                2453
_journal_page_last                 2454
_cell_length_a                     9.826(2)
_cell_length_b                     9.826(2)
_cell_length_c                     10.106(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       845.0
_cell_formula_units_Z              3
_exptl_crystal_density_meas        2.34
_symmetry_space_group_name_H-M     'R -3 H'
_symmetry_Int_Tables_number        148
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  Sn4+   4.000
  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+   3 b 0. 0. 0.5 1.  0 d
  Sn1   Sn4+   3 a 0. 0. 0. 1.  0 d
  F1    F1-   18 f 0.1460(2) 0.1718(2) 0.1126(2) 1.  0 d
  O1    O2-   18 f 0.1840(3) 0.1701(3) 0.3813(2) 1.  0 d
  H1    H1+   18 f 0.310(5) 0.223(5) 0.411(4) 1.  0 d
  H2    H1+   18 f 0.161(6) 0.151(5) 0.271(4) 1.  0 d
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   0.0282(2) 0.0141(1) 0. 0.0282(2) 0. 0.0193(3)
  Sn1   0.0251(1) 0.0125(1) 0. 0.0251(1) 0. 0.0155(1)
  F1    0.0639(9) 0.0028(7) -0.0084(6) 0.0369(7) -0.0054(6) 0.0284(6)
  O1    0.0461(8) 0.0129(8) 0.0010(7) 0.076(1) 0.0122(8) 0.0380(8)
_refine_ls_R_factor_all            0.029