#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010411.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
loop_
_publ_author_name
'Powell, H M'
'Clark, D'
'Wells, A F'
_publ_section_title
;
Crystal Structure of Phosphorus Pentachloride
;
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              149
_journal_page_last               149
_journal_volume                  145
_journal_year                    1940
_chemical_formula_structural     'P Cl5'
_chemical_formula_sum            'Cl5 P'
_chemical_name_systematic        'Phosphorus(V) chloride'
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2
_cell_length_b                   9.2
_cell_length_c                   7.4
_cell_volume                     626.3
_exptl_crystal_density_meas      2
_cod_original_sg_symbol_H-M      'P 4/n S'
_cod_database_code               1010411
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Cl1- -1.000
