#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010411.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_1010411
_chemical_name_systematic          'Phosphorus(V) chloride'
_chemical_formula_structural       'P Cl5'
_chemical_formula_sum              'Cl5 P'
_publ_section_title
;
Crystal Structure of Phosphorus Pentachloride
;
loop_
_publ_author_name
  'Powell, H M'
  'Clark, D'
  'Wells, A F'
_journal_name_full                 'Nature (London)'
_journal_coden_ASTM                NATUAS
_journal_volume                    145
_journal_year                      1940
_journal_page_first                149
_journal_page_last                 149
_cell_length_a                     9.2
_cell_length_b                     9.2
_cell_length_c                     7.4
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       626.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2
_symmetry_space_group_name_H-M     'P 4/n S'
_symmetry_Int_Tables_number        85
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  '1/2+y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Cl1-  -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
  P1    P5+    2 a 0. 0. 0. 1.  0 d
  P2    P5+    2 c 0. 0.5 0.625 1.  0 d
  Cl1   Cl1-   4 f -1. -1. -1. 2.  0 dum
  Cl2   Cl1-   8 g -1. -1. -1. 1.5  0 dum