data_[Bi12O16F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5896]
_cell_length_b [5.7921]
_cell_length_c [5.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [586.8514]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Bi  Bi0  8  0.1559  0.2074  0.2787  1.0
  Bi  Bi1  4  0.0000  0.2930  0.7500  1.0
  O  O2  8  0.0712  0.4328  0.1020  1.0
  O  O3  8  0.1001  0.0531  0.5564  1.0
  F  F4  4  0.2500  0.2500  0.0000  1.0
]