###############################################################################
# Mootz, D.;Wiebcke, M. (1987)
# Zeitschrift fuer Anorganische und Allgemeine Chemie 545, 39-42
# The crystal structure of phosphorus pentafluoride
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_62554-ICSD
_database_code_ICSD                62554
_audit_creation_date               1988-02-22
_chemical_name_systematic
'Phosphorus pentafluoride'
_chemical_formula_structural       
'P F5'
_chemical_formula_sum              
'F5 P1'
_publ_section_title                
'F5 P1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie' 1987 545 39 42 ZAACAB
loop_
_publ_author_name
Mootz, D.;Wiebcke, M.
_cell_length_a                     5.563(4)
_cell_length_b                     5.563(4)
_cell_length_c                     6.176(5)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       165.52
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.040000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 'x-y,-y,-z'
 3 'x-y,-y,1/2+z'
 4 '-y,x-y,1/2-z'
 5 '-y,x-y,z'
 6 'x,x-y,1/2-z'
 7 'x,x-y,z'
 8 'x-y,x,-z'
 9 'x-y,x,1/2+z'
 10 'y,x,-z'
 11 'y,x,1/2+z'
 12 'x,y,1/2-z'
 13 '-x,-y,-z'
 14 '-x+y,y,z'
 15 '-x+y,y,1/2-z'
 16 'y,-x+y,1/2+z'
 17 'y,-x+y,-z'
 18 '-x,-x+y,1/2+z'
 19 '-x,-x+y,-z'
 20 '-x+y,-x,z'
 21 '-x+y,-x,1/2-z'
 22 '-y,-x,z'
 23 '-y,-x,1/2-z'
 24 '-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+     5.
F1-     -1.
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_B_iso_or_equiv
_atom_site_occupancy
P1 P5+ 2 c 0.3333 0.6667 0.25 0. 1.
F1 F1- 4 f 0.3333 0.6667 0.5058(3) 0. 1.
F2 F1- 6 h 0.1754(1) 0.3508(1) 0.25 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 P5+ 1.26(3) 1.26(3) 1.80(4) 0.63 0 0
F1 F1- 2.64(5) 2.64(5) 1.78(7) 1.32 0 0
F2 F1- 2.24(5) 1.31(5) 3.17(6) 0.655 0 0
#End of data_62554-ICSD
