#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343775.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_4343775
loop_
_publ_author_name
'Hall, W.'
'Kim, S.'
'Zubieta, J.'
'Walton, E.G.'
'Brown, D.B.'
_publ_section_title
;
 Structure of a mixed-valence iron fluoride, Fe2 F5 (H2 O)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1884
_journal_page_last               1887
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'F5 Fe2 H4 O2'
_chemical_name_systematic        'Fe2 F5 (H2 O)2'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.489
_cell_length_b                   10.897
_cell_length_c                   6.671
_cell_volume                     544.405
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Hall_INOCAJ_1977_628.cif
_cod_data_source_block           H4F5Fe2O2
_cod_original_cell_volume        544.4045
_cod_original_formula_sum        'H4 F5 Fe2 O2'
_cod_database_code               4343775
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.5 0.564 0.1974 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
Fe2 Fe+3 0.25 0.25 0.25 1 0.0
F1 F-1 0.2022 0.1239 0.0538 1 0.0
F2 F-1 0 0.25 0.3368 1 0.0
