#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:07:42 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/08/1010890.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_1010890
loop_
_publ_author_name
'Ketelaar, J. A. A.'
'De Vries, T. A.'
_publ_section_title
;
 The Crystal Structure of Tetra Phosphonitrile Chloride , P₄N₄Cl₈
;
_journal_coden_ASTM              RTCPA3
_journal_name_full
;
 Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first              1081
_journal_page_last               1099
_journal_paper_doi               10.1002/recl.19390581205
_journal_volume                  58
_journal_year                    1939
_chemical_formula_structural     'P4 N4 Cl8'
_chemical_formula_sum            'Cl8 N4 P4'
_chemical_name_systematic
;
Cyclo-tetrakis(phosphorus(V) nitride dichloride)
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -1n'
_symmetry_space_group_name_H-M   'P 42/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.82(1)
_cell_length_b                   10.82(1)
_cell_length_c                   5.95(1)
_cell_volume                     696.6
_exptl_crystal_density_meas      2.18
_cod_original_sg_symbol_H-M      'P 42/n S'
_cod_database_code               1010890
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
-y,x,-z
y,-x,-z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,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
Cl1 Cl1- 8 g 0.102(2) 0.199(2) 0.110(5) 1. 0 d
Cl2 Cl1- 8 g 0.057(2) 0.344(2) 0.565(5) 1. 0 d
P1 P5+ 8 g 0.041(2) 0.176(2) 0.420(5) 1. 0 d
N1 N3- 8 g 0.125(3) 0.105(3) 0.615(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1- -1.000
P5+ 5.000
N3- -3.000
