#------------------------------------------------------------------------------
#$Date: 2016-09-16 13:55:27 +0200 (Fri, 16 Sep 2016) $
#$Revision: 186592 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/54/1535493.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_1535493
loop_
_publ_author_name
'Bremm, S.'
'Meyer, G.'
_publ_section_title
;
 Reactivity of ammonium halides: action of ammonium chloride and bromide
 on iron and iron(III) chloride and bromide
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1875
_journal_page_last               1880
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Br14 Fe11 H54 N18'
_chemical_name_systematic        '(Fe (N H3)6)3 Fe8 Br14'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6942
_cell_length_b                   10.6942
_cell_length_c                   21.335
_cell_volume                     2439.997
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Bremm_ZAACAB_2003_743.cif
_cod_data_source_block           H54Br14Fe11N18
_cod_original_formula_sum        'H54 Br14 Fe11 N18'
_cod_database_code               1535493
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
_atom_site_attached_hydrogens
N1 N-3 0 0.5 0.1476 1 0.0 3
Br3 Br-1 0.26903 0.26903 0.13465 1 0.0 0
Br1 Br-1 0 0 0.13637 1 0.0 0
N3 N-3 0.5 0.704 0 1 0.0 3
Br2 Br-1 0.27385 0 0 1 0.0 0
N2 N-3 0 0.2969 0.2474 1 0.0 3
Fe3 Fe+2 0.5 0.5 0 1 0.0 0
N4 N-3 0.5 0.5 -0.1006 1 0.0 3
Fe1 Fe+1 0.14109 0.14109 0.07022 1 0.0 0
Fe2 Fe+2 0 0.5 0.25 1 0.0 0
