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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015707.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_9015707
loop_
_publ_author_name
'Ferey, G.'
'le Blanc, M.'
'de Pape, R.'
_publ_section_title
;
 Crystal Structure of the Ordered Pyrochlore N H4 Fe(II) Fe(III) F6
 Structural Correlations with Fe2 F5 (H2 O)2 and Its Dehydration
 Product Fe2 F5 H2 O
 _cod_database_code 1000174
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1016/0022-4596(81)90352-2
_journal_volume                  40
_journal_year                    1981
_chemical_formula_sum            'F6 Fe2 N'
_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                   7.045
_cell_length_b                   7.454
_cell_length_c                   10.116
_cell_formula_units_Z            4
_cell_volume                     531.226
_database_code_amcsd             0013420
_exptl_crystal_density_diffrn    2.997
_cod_duplicate_entry             1000174
_cod_original_formula_sum        'N Fe2 F6'
_cod_database_code               9015707
_amcsd_formula_title             'F6 Fe2 H4 N'
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 0.00280 0.25000 0.62080
Fe1 0.00000 0.00000 0.00000
Fe2 0.20430 0.25000 0.26810
F1 -0.06270 0.25000 0.33980
F2 0.06330 0.25000 0.96710
F3 0.12670 0.49010 0.16680
F4 0.76550 0.43680 0.08250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013420
