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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/47/1534770.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_1534770
loop_
_publ_author_name
'Seitz, K.'
'Peschel, S.'
'Babel, D.'
_publ_section_title
;
 Ueber die Kristallstrukturen der Cyanokomplexe (Co (N H3)6) (Fe (C N)6),
 (Co (N H3)6)2 (Ni (C N)4)3 . 2(H2 O) und (Cu (en)2) (Ni (C N)4)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              929
_journal_page_last               934
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'C6 H18 Co Fe N12'
_chemical_name_systematic        '(Co (N H3)6) (Fe (C N)6)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.986
_cell_length_b                   10.986
_cell_length_c                   10.846
_cell_volume                     1133.651
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Seitz_ZAACAB_2001_48.cif
_cod_data_source_block           C6H18Co1Fe1N12
_cod_original_formula_sum        'C6 H18 Co1 Fe1 N12'
_cod_database_code               1534770
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
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
-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
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
-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
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
Co1 Co+3 0 0 0.5 1 0.0
Fe1 Fe+3 0 0 0 1 0.0
C1 C 0.1336 0.1552 0.1051 1 0.0
H1 H+1 0.211 0.003 0.43 1 0.0
N1 N-1 0.2075 0.2435 0.1687 1 0.0
H3 H+1 0.21 0.113 0.373 1 0.0
H2 H+1 0.127 -0.02 0.33 1 0.0
N2 N-3 0.1572 0.0283 0.3953 1 0.0
