#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004086.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_1004086
loop_
_publ_author_name
'Follet Houttemane, C'
'Canonne, J'
'Boivin, J C'
'Champarnaud Mesjard, J C'
'Mercurio, D'
'Frit, B'
_publ_section_title
;
Electrical Properties and High Temperature Crystal Structure of the
Bismuth Lead Oxyfluoride: Bi Pb O₂ F
;
_journal_coden_ASTM              SSIOD3
_journal_name_full               'Solid State Ionics'
_journal_page_first              458
_journal_page_last               464
_journal_volume                  28
_journal_year                    1988
_chemical_formula_structural     'Bi Pb O2 F'
_chemical_formula_sum            'Bi F O2 Pb'
_chemical_name_systematic        'Bismuth lead oxyfluoride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.101(4)
_cell_length_b                   4.101(4)
_cell_length_c                   6.066(4)
_cell_volume                     88.4
_refine_ls_R_factor_all          0.039
_cod_database_code               1004086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-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
Bi1 Bi3+ 2 d 0.3333 0.6667 0.2662(3) 0.5 0 d
Pb1 Pb2+ 2 d 0.3333 0.6667 0.2662(3) 0.5 0 d
O1 O2- 6 i 0.2605(50) 0.521(5) 0.6352(70) 0.333 0 d
F1 F1- 6 g 0.068(30) 0. 0. 0.117 0 d
F2 F1- 2 c 0. 0. 0.373(30) 0.15 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
O2- -2.000
F1- -1.000
