#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008842.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
_chemical_name_systematic          'Bismuth oxide fluoride'
_chemical_name_mineral             'Zavaritskite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Bi O F'
_chemical_formula_sum              'Bi F O'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb(1-x) Bix Ox F(2-x)
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m S'
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Matar, S F'
  'Reau, J M'
  'Hagenmuller, P'
_journal_name_full                 'Solid State Ionics'
_journal_coden_ASTM                SSIOD3
_journal_volume                    14
_journal_year                      1984
_journal_page_first                337
_journal_page_last                 345
_cell_length_a                     3.756
_cell_length_b                     3.756
_cell_length_c                     6.234
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       87.9
_cell_formula_units_Z              2
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  F1-   -1.000
  O2-   -2.000
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 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_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)
_refine_ls_R_factor_all            0.069
_cod_database_code 1008842