#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001744.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_1001744
_chemical_name_systematic          'Iron(III) tin(IV) oxide pentahydroxide'
_chemical_name_mineral             'Jeanbandyite oxidized'
_chemical_compound_source          'synthetic from solution'
_chemical_formula_structural       'Fe Sn O (O H)5'
_chemical_formula_sum            'Fe H5 O6 Sn'
_[local]_cod_chemical_formula_sum_orig 'H5 Fe O6 Sn'
_publ_section_title
;
Sur l'existence d'un oxyhydroxyde double de fer(III) et d'etain(IV)
;
_space_group_IT_number           201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_[local]_cod_cif_authors_sg_H-M  'P n -3 Z'
loop_
_publ_author_name
  'Morgenstern-Badarau, I'
  'Michel, A'
_journal_name_full                 'Journal of Inorganic and Nuclear Chemistry'
_journal_coden_ASTM                JINCAO
_journal_volume                    38
_journal_year                      1976
_journal_page_first                1400
_journal_page_last                 1402
_cell_length_a                     7.629(2)
_cell_length_b                     7.629(2)
_cell_length_c                     7.629(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       444.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.81
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2-y,z'
  'y,z,x'
  '1/2-y,1/2-z,x'
  'y,1/2-z,1/2-x'
  '1/2-y,z,1/2-x'
  'z,x,y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2-x,y'
  'z,1/2-x,1/2-y'
  '-x,-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2+y,-z'
  '-y,-z,-x'
  '1/2+y,1/2+z,-x'
  '-y,1/2+z,1/2+x'
  '1/2+y,-z,1/2+x'
  '-z,-x,-y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2+x,-y'
  '-z,1/2+x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sn4+   4.000
  Fe3+   3.000
  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
  Sn1   Sn4+   4 c 0.5 0.5 0.5 1.  0 d
  Fe1   Fe3+   4 b 0. 0. 0. 1.  0 d
  O1    O2-   24 h 0.068(3) 0.068(3) 0.251(5) 1.  0 d
  H1    H1+   24 h -1. -1. -1. 0.83  0 dum
_refine_ls_R_factor_all            0.042
_cod_database_code 1001744