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)
;
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_space_group_name_H-M     'P 4/n m m S'
_symmetry_Int_Tables_number        129
_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