#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008090.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_1008090
_chemical_name_systematic          'Tris(dibromophosphazene)'
_chemical_formula_structural       '(N P BR2)3'
_chemical_formula_sum              'Br6 N3 P3'
_publ_section_title
;
The crystal structure of trimeric phosphonitrilic bromide.
;
loop_
_publ_author_name
  'de=Santis, P'
  'Giglio, E'
  'Ripamonti, A'
_journal_name_full                 'Journal of Inorganic and Nuclear Chemistry'
_journal_coden_ASTM                JINCAO
_journal_volume                    24
_journal_year                      1962
_journal_page_first                469
_journal_page_last                 474
_cell_length_a                     6.63(1)
_cell_length_b                     13.36(2)
_cell_length_c                     14.43(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1278.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  P5+    5.000
  Br1-  -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  N1    N3-    4 c 0.58 0.25 0.137 1.  0 d
  N2    N3-    8 d 0.453 0.152 -0.005 1.  0 d
  P1    P5+    4 c 0.413 0.25 -0.058 1.  0 d
  P2    P5+    8 d 0.557 0.15 0.09 1.  0 d
  Br1   Br1-   4 c 0.574 0.25 -0.19 1.  0 d
  Br2   Br1-   4 c 0.111 0.25 -0.098 1.  0 d
  Br3   Br1-   8 d 0.851 0.071 0.082 1.  0 d
  Br4   Br1-   8 d 0.38 0.05 0.18 1.  0 d
_refine_ls_R_factor_all            0.21