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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012597.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_9012597
loop_
_publ_author_name
'Figgis, B. N.'
'Raston, C. L.'
'Sharma, R. P.'
'White, A. H.'
_publ_section_title
;
 Crystal structure of diammonium aquapentachloroferrate(III)
 Locality: synthetic
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              2717
_journal_page_last               2720
_journal_volume                  31
_journal_year                    1978
_chemical_formula_sum            'Cl5 Fe H10 N2 O'
_chemical_name_mineral           Kremersite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.706
_cell_length_b                   9.924
_cell_length_c                   7.024
_cell_volume                     955.393
_exptl_crystal_density_diffrn    1.997
_[local]_cod_chemical_formula_sum_orig 'N2 H10 Fe Cl5 O'
_cod_database_code               9012597
_amcsd_database_code             AMCSD#0013400
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N 0.14130 0.00030 0.65980
H2 0.19570 0.00260 0.62030
H3 0.15540 -0.00110 0.80250
H4 0.11050 0.08010 0.62560
H5 0.10620 -0.06010 0.68020
Fe 0.11630 0.25000 0.18960
Cl1 0.10474 0.01062 0.17610
Cl2 0.00596 0.25000 0.45310
Cl3 0.24782 0.25000 0.39820
Cl4 0.22316 0.25000 -0.07200
O -0.00340 0.25000 0.00060
H1 -0.02560 0.17040 -0.04710