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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014792.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_9014792
loop_
_publ_author_name
'Croguennec, L.'
'Deniard, P.'
'Brec, R.'
'Couzi, M.'
'Sourisseau, C.'
'Fourquet, J.'
'Calage, Y.'
_publ_section_title
;
 Structural and spectroscopic evidence for hydrogen bonding induced (N
 H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature
 _cod_database_code 1000446
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               197
_journal_paper_doi               10.1006/jssc.1997.7269
_journal_volume                  131
_journal_year                    1997
_chemical_formula_sum            'F5 Fe H4 N2'
_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                   6.3269
_cell_length_b                   7.6076
_cell_length_c                   10.9802
_cell_formula_units_Z            4
_cell_volume                     528.505
_database_code_amcsd             0013925
_exptl_crystal_density_diffrn    2.298
_cod_duplicate_entry             1000446
_cod_original_formula_sum        'N2 Fe F5 H4'
_cod_database_code               9014792
_amcsd_formula_title             'F5 Fe H8 N2'
loop_
_space_group_symop_operation_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
N1 0.44200 0.25000 0.19800
N2 0.51200 0.25000 0.85400
Fe1 0.00000 0.00000 0.00000
F1 0.08100 0.25000 -0.00200
F2 0.22500 0.04500 0.44200
F3 0.10200 0.54600 0.16300
H1 0.42600 0.35730 0.87200
H2 0.64000 0.25000 0.90000
H3 0.55000 0.25000 0.76600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013925