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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008842.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_1008842
loop_
_publ_author_name
'Soubeyroux, J. L.'
'Matar, S. F.'
'Reau, J. M.'
'Hagenmuller, P.'
_publ_section_title
;
 Etude des proprietes structurales et electriques de la solution solide Pb1-xBixOxF2-x
 Locality: synthetic
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              337
_journal_page_last               345
_journal_volume                  14
_journal_year                    1984
_chemical_compound_source        synthetic
_chemical_formula_structural     'Bi O F'
_chemical_formula_sum            'Bi F O'
_chemical_name_mineral           Zavaritskite
_chemical_name_systematic        'Bismuth oxide fluoride'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.756
_cell_length_b                   3.756
_cell_length_c                   6.234
_cell_volume                     87.9
_refine_ls_R_factor_all          0.069
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m S'
_cod_database_code               1008842
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
-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
y,x,-z
-y,-x,-z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F1 3.65(17) 0. 0. 3.65(17) 0. 0.48(9)
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 c 0. 0.5 0.2077(4) 1. 0 d
F1 F1- 2 c 0. 0.5 0.6524(7) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
F1- -1.000
O2- -2.000
_amcsd_database_code             AMCSD#0013739
_exptl_crystal_density_diffrn    9.213