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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/1/52/12/1521296.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_1521296
loop_
_publ_author_name
'Malecki, G.'
'Ratuszna, A.'
_publ_section_title
;
 Crystal structure of cyanometallates Me3 (Co (C N)6)2 and K Me (Fe (C
 N)6) with Me = Mn(2+), Ni(2+), Cu(2+)
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              25
_journal_page_last               30
_journal_volume                  14
_journal_year                    1999
_chemical_formula_sum            'C6 H2 Fe K Mn N6 O'
_chemical_name_systematic        'K Mn (Fe (C N)6) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.108
_cell_length_b                   10.104
_cell_length_c                   10.114
_cell_volume                     1031.605
_citation_journal_id_ASTM        PODIE2
_cod_data_source_file            Malecki_PODIE2_1999_690.cif
_cod_data_source_block           C6H2Fe1K1Mn1N6O1
_cod_original_formula_sum        'C6 H2 Fe1 K1 Mn1 N6 O1'
_cod_database_code               1521296
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
N4 N-3 0.504 0.502 0.282 1 0.0
O2 O-2 0.723 0.244 0.324 0.5 0.0
C1 C+2 0.183 0.014 0.018 1 0.0
Fe2 Fe+3 0.5 0 0.5 1 0.0
N2 N-3 0.028 0.286 0.061 1 0.0
Fe1 Fe+3 0 0 0 1 0.0
Mn1 Mn+2 0.5 0 0 1 0.0
C6 C+2 0.684 0.479 0.025 1 0.0
K1 K+1 0.25 0.25 0.25 1 0.0
N6 N-3 0.789 0.514 0.003 1 0.0
N1 N-3 0.289 0.058 0.028 1 0.0
C3 C+2 0.007 -0.008 0.187 1 0.0
C5 C+2 0.506 0.179 0.504 1 0.0
C2 C+2 0.031 0.18 0.015 1 0.0
N5 N-3 0.528 0.289 0.522 1 0.0
N3 N-3 -0.011 0.062 0.276 1 0.0
Mn2 Mn+2 0 0 0.5 1 0.0
C4 C+2 0.527 0.527 0.173 1 0.0
O1 O-2 0.287 0.781 0.22 0.5 0.0
