data_1010421
_chemical_name_systematic          'Bismuth oxide bromide'
_chemical_formula_structural       'Bi O Br'
_chemical_formula_sum              'Bi Br O'
_publ_section_title                'Crystal Structure of Bismuth Oxyhalides'
_publ_author_name                  'Bannister, F A'
_journal_name_full                 'Nature (London)'
_journal_coden_ASTM                NATUAS
_journal_volume                    134
_journal_year                      1934
_journal_page_first                856
_journal_page_last                 857
_cell_length_a                     3.92
_cell_length_b                     3.92
_cell_length_c                     8.11
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       124.6
_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
  O2-   -2.000
  Br1-  -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 c 0. 0.5 0.153 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  Br1   Br1-   2 c 0. 0.5 0.65 1.  0 d