#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012412.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_9012412
loop_
_publ_author_name
'Clark, M. J. R.'
'Lynton, H.'
_publ_section_title
;
 Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates
 Locality: synthetic
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_volume                  47
_journal_year                    1969
_chemical_formula_sum            'B F4 N'
_chemical_name_mineral           Barberiite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.278
_cell_length_b                   9.072
_cell_length_c                   5.678
_cell_volume                     374.896
_exptl_crystal_density_diffrn    1.786
_[local]_cod_chemical_formula_sum_orig 'N B F4'
_cod_database_code               9012412
_amcsd_database_code             AMCSD#0013132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
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
NH4 0.02683 0.02443 0.03402 -0.00161 -0.00226 -0.00039
B 0.01849 0.02222 0.02100 -0.00151 0.00576 -0.00308
F1 0.07020 0.04007 0.07196 -0.03395 0.00521 -0.00089
F2 0.03293 0.05258 0.05524 0.02014 -0.00324 -0.00217
F3 0.03886 0.04194 0.02605 0.00415 0.00789 0.00055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
NH4 0.16420 0.18539 0.25000
B 0.69207 0.06051 0.25000
F1 0.61017 -0.07653 0.25000
F2 0.56426 0.17280 0.25000
F3 0.80393 0.07559 0.04994