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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008090.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
loop_
_publ_author_name
'de Santis, P'
'Giglio, E'
'Ripamonti, A'
_publ_section_title
;
The crystal structure of trimeric phosphonitrilic bromide.
;
_journal_coden_ASTM              JINCAO
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              469
_journal_page_last               474
_journal_paper_doi               10.1016/0022-1902(62)80232-2
_journal_volume                  24
_journal_year                    1962
_chemical_formula_structural     '(N P BR2)3'
_chemical_formula_sum            'Br6 N3 P3'
_chemical_name_systematic        Tris(dibromophosphazene)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.63(1)
_cell_length_b                   13.36(2)
_cell_length_c                   14.43(2)
_cell_volume                     1278.2
_refine_ls_R_factor_all          0.21
_cod_database_code               1008090
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
P5+ 5.000
Br1- -1.000
