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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001744.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
loop_
_publ_author_name
'Morgenstern-Badarau, I'
'Michel, A'
_publ_section_title
;
Sur l'existence d'un oxyhydroxyde double de fer(III) et d'etain(IV)
;
_journal_coden_ASTM              JINCAO
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              1400
_journal_page_last               1402
_journal_volume                  38
_journal_year                    1976
_chemical_compound_source        'synthetic from solution'
_chemical_formula_structural     'Fe Sn O (O H)5'
_chemical_formula_sum            'Fe H5 O6 Sn'
_chemical_name_mineral           'Jeanbandyite oxidized'
_chemical_name_systematic        'Iron(III) tin(IV) oxide pentahydroxide'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.629(2)
_cell_length_b                   7.629(2)
_cell_length_c                   7.629(2)
_cell_volume                     444.0
_exptl_crystal_density_meas      3.81
_refine_ls_R_factor_all          0.042
_[local]_cod_cif_authors_sg_H-M  'P n -3 Z'
_[local]_cod_chemical_formula_sum_orig 'H5 Fe O6 Sn'
_cod_database_code               1001744
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Fe3+ 3.000
O2- -2.000
H1+ 1.000