#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004086.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
_chemical_name_systematic          'Bismuth lead oxyfluoride'
_chemical_formula_structural       'Bi Pb O2 F'
_chemical_formula_sum              'Bi F O2 Pb'
_publ_section_title
;
Electrical Properties and High Temperature Crystal Structure of the
Bismuth Lead Oxyfluoride: Bi Pb O~2~ F
;
loop_
_publ_author_name
  'Follet=Houttemane, C'
  'Canonne, J'
  'Boivin, J C'
  'Champarnaud=Mesjard, J C'
  'Mercurio, D'
  'Frit, B'
_journal_name_full                 'Solid State Ionics'
_journal_coden_ASTM                SSIOD3
_journal_volume                    28
_journal_year                      1988
_journal_page_first                458
_journal_page_last                 464
_cell_length_a                     4.101(4)
_cell_length_b                     4.101(4)
_cell_length_c                     6.066(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       88.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Pb2+   2.000
  O2-   -2.000
  F1-   -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
  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
_refine_ls_R_factor_all            0.039
_cod_database_code 1004086