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]
_cell_length_a [17.6794]
_cell_length_b [5.8178]
_cell_length_c [5.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [591.5586]
_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  4  0.1539  0.8053  0.5315  1.0
  Bi  Bi1  4  0.1554  0.2186  0.0203  1.0
  Bi  Bi2  2  0.0000  0.3109  0.5000  1.0
  Bi  Bi3  2  0.0000  0.7221  0.0000  1.0
  O  O4  4  0.0690  0.5824  0.3516  1.0
  O  O5  4  0.0730  0.4483  0.8491  1.0
  O  O6  4  0.0955  0.9618  0.8009  1.0
  O  O7  4  0.1016  0.0616  0.2997  1.0
  F  F8  4  0.2485  0.1640  0.7377  1.0
]