#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009879
loop_
_publ_author_name
'Schlemper E O'
'Hamilton W C'
'Rush J J'
_publ_section_title
;
 Structure of cubic ammonium fluosilicate: Neutron-diffraction and
 neutron-inelastic-scattering studies
 Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2499
_journal_page_last               2505
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'Si N2 F6 H8'
_chemical_name_mineral           Cryptohalite
_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                   8.395
_cell_length_b                   8.395
_cell_length_c                   8.395
_cell_volume                     591.646
loop_
_symmetry_equiv_pos_as_xyz
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
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1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
-z,y,x
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
-x,z,y
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1/2-x,z,1/2+y
1/2-x,1/2+z,y
z,-y,-x
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-y,x,z
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1/2-y,1/2+x,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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1/2+z,1/2+x,y
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si 0.00000 0.00000 0.00000 1.00000
N 0.25000 0.25000 0.25000 1.00000
F 0.20110 0.00000 0.00000 1.00000
H 0.16800 0.16800 0.26900 0.33333
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
Si 0.02149 0.02149 0.02149 0.00000 0.00000 0.00000
N 0.02781 0.02781 0.02781 0.00000 0.00000 0.00000
F 0.02024 0.03424 0.03424 0.00000 0.00000 0.00000
H 0.06212 0.06212 0.11996 -0.02713 -0.01071 -0.01071