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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/4/03/14/4031452.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_4031452
loop_
_publ_author_name
'Fletcher, S.R.'
'Gibb, T.C.'
_publ_section_title
;
 Study by X-ray crystallography and Moessbauer spectroscopy of the
 hexacyanoferrate(III) compounds Cs2 M (Fe (C N)6) (M= Li, Na, or K)
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              309
_journal_page_last               316
_journal_volume                  1977
_journal_year                    1977
_chemical_formula_sum            'C6 Cs2 Fe N6 Na'
_chemical_name_systematic        'Cs2 Na (Fe (C N)6)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.994
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.87
_cell_length_b                   7.709
_cell_length_c                   7.573
_cell_volume                     634.593
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Fletcher_JCDTBI_1977_128.cif
_cod_data_source_block           C6Cs2Fe1N6Na1
_cod_original_cell_volume        634.5934
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'C6 Cs2 Fe1 N6 Na1'
_cod_database_code               4031452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,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
N2 N-3 0.0378 -0.3232 -0.2307 1 0.0
C1 C+2 0.0192 0.1422 -0.2059 1 0.0
Cs1 Cs+1 0.24996 0.4596 -0.00918 1 0.0
N3 N-3 0.2787 0.0147 0.068 1 0.0
C2 C+2 0.0242 -0.2054 -0.1435 1 0.0
C3 C+2 0.1747 0.0061 0.0405 1 0.0
N1 N-3 0.0328 0.2274 -0.3299 1 0.0
Na1 Na+1 0 0.5 0.5 1 0.0
Fe1 Fe+3 0 0 0 1 0.0
