#------------------------------------------------------------------------------
#$Date: 2015-07-13 01:48:37 +0200 (lun 13 de jul de 2015) $
#$Revision: 148715 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031231.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_4031231
loop_
_publ_author_name
'Constant, G.'
'Daran, J.C.'
'Jeannin, Y.P.'
_publ_section_title
;
 Etude structurale du tetrabromoferrate(III) d'hexaformonitrilefer(II)
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              4093
_journal_page_last               4102
_journal_volume                  35
_journal_year                    1973
_chemical_formula_sum            'C6 H6 Br8 Fe3 N6'
_chemical_name_systematic        'Fe (N C H)6 (Fe Br4)2'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.59
_cell_length_b                   10.59
_cell_length_c                   6.56
_cell_volume                     637.128
_citation_journal_id_ASTM        JINCAO
_cod_data_source_file            Constant_JINCAO_1973_1286.cif
_cod_data_source_block           C6H6Br8Fe3N6
_cod_original_cell_volume        637.1276
_cod_database_code               4031231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
Br2 Br-1 0.4765 0.3672 0.7429 1 0.0
Fe2 Fe+3 0.6667 0.3333 0.8551 1 0.0
Br1 Br-1 0.6667 0.3333 0.2182 1 0.0
N1 N-3 0.1849 0.1446 0.1872 1 0.0
C1 C+2 0.2878 0.2271 0.2478 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
