#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015440.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_9015440
loop_
_publ_author_name
'Hampson, G.'
'Pauling, L.'
_publ_section_title
;
 The Structure of Ammonium Heptafluozirconate and Potassium
 Heptafluozirconate and the Configuration of the Heptafluozirconate Group
 _cod_database_code 1010099
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2702
_journal_page_last               2707
_journal_volume                  60
_journal_year                    1938
_chemical_formula_sum            'F7 N3 Zr'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.365
_cell_length_b                   9.365
_cell_length_c                   9.365
_cell_volume                     821.341
_database_code_amcsd             0017032
_exptl_crystal_density_diffrn    2.153
_[local]_cod_cif_authors_sg_H-M  'F m 3 m'
_[local]_cod_chemical_formula_sum_orig 'N3 Zr F7'
_cod_database_code               9015440
_amcsd_formula_title             'F7 H12 N3 Zr'
loop_
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x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
z,-x,y
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
x,-y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
y,-z,x
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
-x,y,-z
-x,1/2+y,1/2-z
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1/2-x,1/2+y,-z
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1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
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1/2-z,y,1/2+x
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1/2-y,x,1/2+z
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1/2-z,1/2-x,y
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1/2+y,1/2+z,-x
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1/2-x,-y,1/2+z
1/2-x,1/2-y,z
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1/2-z,x,1/2+y
1/2-z,1/2+x,y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
-x,y,z
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1/2-x,y,1/2+z
1/2-x,1/2+y,z
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1/2+z,-x,1/2-y
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-y,z,x
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
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-y,-z,-x
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1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 0.28000 0.28000 0.28000 0.25000
N2 0.50000 0.50000 0.50000 1.00000
Zr1 0.99000 0.99000 0.99000 0.12500
F1 0.12000 0.12000 0.12000 0.12500
F2 0.20000 0.96000 0.91000 0.06250
F3 0.77000 0.94000 0.99000 0.06250
_journal_paper_doi 10.1021/ja01278a046