data_[Bi4O4F12]
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 [P2_1/c]
_cell_length_a [4.1678]
_cell_length_b [14.8289]
_cell_length_c [6.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiOF3]
_chemical_formula_sum '[Bi4 O4 F12]'
_cell_volume [396.2109]
_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  0.0187  0.6833  0.8188  1.0
  O  O1  4  0.1196  0.5114  0.5589  1.0
  F  F2  4  0.1948  0.6893  0.1628  1.0
  F  F3  4  0.2379  0.2100  0.0299  1.0
  F  F4  4  0.4436  0.1112  0.6687  1.0
]