#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010890.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
_chemical_name_systematic
;
Cyclo-tetrakis(phosphorus(V) nitride dichloride)
;
_chemical_formula_structural       'P4 N4 Cl8'
_chemical_formula_sum              'Cl8 N4 P4'
_publ_section_title
;
The Crystal Structure of Tetra Phosphonitrile Chloride , $= P4N4Cl8
;
loop_
_publ_author_name
  'Ketelaar, J A A'
  'De=Vries, T A'
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_coden_ASTM                RTCPA3
_journal_volume                    58
_journal_year                      1939
_journal_page_first                1081
_journal_page_last                 1099
_cell_length_a                     10.82(1)
_cell_length_b                     10.82(1)
_cell_length_c                     5.95(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       696.6
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.18
_symmetry_space_group_name_H-M     'P 42/n S'
_symmetry_Int_Tables_number        86
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Cl1-  -1.000
  P5+    5.000
  N3-   -3.000
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
  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