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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344131.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_4344131
loop_
_publ_author_name
'Penner, G.H.'
'Ruscitti, B.'
'Reynolds, J.'
'Swainson, I.'
_publ_section_title
;
 Structure and dynamics of N D3 B F3 in the solid and gas phases: a
 combined NMR, neutron diffraction and ab initio study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7064
_journal_page_last               7071
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'B D3 F3 N'
_chemical_name_systematic        '(N D3) (B F3)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.979
_cell_length_b                   7.925
_cell_length_c                   9.1956
_cell_volume                     581.471
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Penner_INOCAJ_2002_308.cif
_cod_data_source_block           D3B1F3N1
_cod_original_cell_volume        581.4706
_cod_original_formula_sum        'D3 B1 F3 N1'
_cod_database_code               4344131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
F3 F-1 0.1895 0.1662 0.3089 1 0.0
B1 B+3 0.1608 0.1062 0.1686 1 0.0
D1 D+1 0.1016 0.3537 0.0932 1 0.0
D2 D+1 -0.0665 0.2477 0.1387 1 0.0
D3 D+1 0.0265 0.2067 -0.0123 1 0.0
N1 N-3 0.0466 0.2369 0.0908 1 0.0
F1 F-1 0.0748 -0.0477 0.174 1 0.0
F2 F-1 0.3091 0.0886 0.09 1 0.0
