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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/73/2107350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107350
loop_
_publ_author_name
'Haser, R.'
'Pierrot, M.'
_publ_section_title
;
 Etude structurale de la serie des hexacyanoferrates(II,III) d'hydrogene:
 H3+x (Fe(II)x Fe(III)1-x (C N)6)(H2 O)y. III. La phase rhomboedr. R,
 H(II)0.6 Fe(II)3.6 Fe(III)0.4 (C N)6) (H2 O)1.6 et...
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2542
_journal_page_last               2547
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C6 H6.8 Fe N6 O1.6'
_chemical_name_systematic        'H3.6 (Fe (C N)6) (H2 O)1.6'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            15
_cell_length_a                   11.5
_cell_length_b                   11.5
_cell_length_c                   34.35
_cell_volume                     3934.169
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Haser_ACBCAR_1972_851.cif
_cod_data_source_block           C6H6.8Fe1N6O1.6
_cod_original_formula_sum        'C6 H6.8 Fe1 N6 O1.6'
_cod_database_code               2107350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O2 O-2 0.1334 0.2668 0.5522 1 0.0
Fe3 Fe+3 0 0 0.334 1 0.0
N4 N-3 0.1167 0.2334 0.3905 1 0.0
Fe2 Fe+2 0 0 0.1679 1 0.0
C5 C+2 -0.0748 -0.1496 0.3049 1 0.0
N2 N-3 0.1229 0.2458 0.2194 1 0.0
C4 C+2 0.0769 0.1538 0.3681 1 0.0
C1 C+2 0.0806 0.1612 0.0315 1 0.0
C2 C+2 0.0755 0.151 0.1995 1 0.0
N3 N-3 -0.1327 -0.2654 0.1151 1 0.0
O1 O-2 0 0 0.5386 1 0.0
C3 C+2 -0.0801 -0.1602 0.1341 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
N1 N-3 0.1252 0.2504 0.0526 1 0.0
N5 N-3 -0.1253 -0.2506 0.2833 1 0.0
