#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011072
loop_
_publ_author_name
'Taylor, J. C.'
'Mueller, M. H.'
'Hitterman, R. L.'
_publ_section_title
;
 A neutron diffraction study of ferroelectric KFCT, K4Fe(CN)6*3D2O, above the
 Curie temperature
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              559
_journal_page_last               567
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'C6 D6 Fe K4 N6 O3'
_chemical_name_mineral           Kafehydrocyanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_length_a                   9.415
_cell_length_b                   17.006
_cell_length_c                   9.382
_cell_volume                     1502.166
_[local]_cod_data_source_file    08623.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'K4 Fe C6 N6 O3 D6'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 0.43500 0.14310 0.59630 1.00000
K2 0.15760 0.35740 0.69070 1.00000
Fe 0.25000 0.17650 0.00000 1.00000
C1 0.25000 0.06430 0.00000 1.00000
C2 0.25000 0.29150 0.00000 1.00000
C3 0.18060 0.17740 0.80760 1.00000
C4 0.44190 0.17780 0.93250 1.00000
N1 0.25000 -0.00530 0.00000 1.00000
N2 0.25000 0.35980 0.00000 1.00000
N3 0.13900 0.17480 0.69240 1.00000
N4 0.43940 0.32190 0.61010 1.00000
O1 0.22760 0.02420 0.53910 0.50000
D1 0.22750 -0.02720 0.51760 0.50000
D2 0.17020 0.02830 0.61440 0.50000
O2 0.00300 0.00000 0.77500 0.50000
D3 0.07800 0.00600 0.83000 0.50000
D4 -0.07840 -0.02140 0.83760 0.50000
O3 0.01900 -0.00500 0.75000 0.50000
D5 0.06900 -0.02300 0.83000 0.50000
D6 0.09260 0.02810 0.70420 0.50000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.02245 0.04981 0.02230 -0.01541 -0.00805 0.00081
K2 0.01931 0.07179 0.02497 0.00568 -0.00671 -0.01697
Fe 0.01212 0.02344 0.01293 0.00000 0.00045 0.00000
C1 0.02784 0.03370 0.02943 0.00000 0.00268 0.00000
C2 0.02425 0.01758 0.01070 0.00000 -0.00268 0.00000
C3 0.01751 0.03077 0.01516 0.00243 -0.00089 -0.00404
C4 0.01482 0.03077 0.01784 -0.00649 0.00134 0.00162
N1 0.03772 0.01758 0.08116 0.00000 0.02103 0.00000
N2 0.03009 0.02784 0.04415 0.00000 0.00626 0.00000
N3 0.02694 0.05860 0.01695 0.00162 -0.00582 -0.01132
N4 0.01976 0.04835 0.03166 -0.01054 0.00492 0.00485
O1 0.05973 0.02344 0.04147 -0.00568 0.01029 0.00000
D1 0.04311 0.04395 0.06689 0.01298 0.01835 0.02991
D2 0.17648 0.05421 0.09320 0.00973 0.02058 -0.00808
D4 0.24878 0.08644 0.07492 -0.07787 -0.02461 0.01212
D6 0.17559 0.13919 0.23366 -0.08436 -0.00447 0.09780